3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual 3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual Results from an EMSL Arrows Calculation
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The id(s) for emsiles = FC(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)F theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 79625
Use id=% instead of esmiles to print other entries.
mformula = C6F10H2O2
iupac = 2,2,3,3,4,4,5,5,6,6-decafluorohexanoic acid
PubChem = 14922997
PubChem LCSS = 14922997
cas = 1726-50-7
synonyms = 6-H-Perfluorohexanoic acid; 1726-50-7; 6H-Perfluorohexanoic acid; SCHEMBL1132953; DTXSID20880169; NS00018819
Search Links to Other Online Resources (may not be available):
- Google Structure Search
- EPA CompTox Database
- Chemical Entities of Biological Interest (ChEBI)
- NIH ChemIDplus - A TOXNET DATABASE
- The Human Metabolome Database (HMDB)
- OECD eChemPortal
- Google Scholar
+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 79625
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-445633-2024-4-9-12:44:17 (download)
lumo-restricted.cube-445633-2024-4-9-12:44:17 (download)
dft-b3lyp-183457.cosmo.xyz-445633-2024-4-9-12:44:17 (download)
mo_orbital_nwchemarrows-2025-9-11-3-17-191469.out-582537-2025-9-10-21:38:2 (download)
image_resset: api/image_reset/79625
Calculation performed by Eric Bylaska - aqe
Numbers of cpus used for calculation = 119
Calculation walltime = 2517.100000 seconds (0 days 0 hours 41 minutes 57 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 79625
iupac = 2,2,3,3,4,4,5,5,6,6-decafluorohexanoic acid
mformula = C6F10H2O2
inchi = InChI=1S/C6H2F10O2/c7-1(8)3(9,10)5(13,14)6(15,16)4(11,12)2(17)18/h1H,(H,17,18)
inchikey = XRFUZLYVDISQAA-UHFFFAOYSA-N
esmiles = FC(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)F theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -1379.160984 Hartrees
enthalpy correct.= 0.112475 Hartrees
entropy = 128.482 cal/mol-K
solvation energy = -9.228 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.672 kcal/mol
Honig cavity dispersion = 9.062 kcal/mol
ASA solvent accesible surface area = 362.482 Angstrom2
ASA solvent accesible volume = 345.288 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 20
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 C2 1.18998
2 Stretch C2 O3 1.33646
3 Stretch C2 C4 1.55824
4 Stretch O3 H19 0.96698
5 Stretch C4 F5 1.37046
6 Stretch C4 F6 1.34767
7 Stretch C4 C7 1.56236
8 Stretch C7 F8 1.35258
9 Stretch C7 F9 1.34093
10 Stretch C7 C10 1.55973
11 Stretch C10 F11 1.35555
12 Stretch C10 F12 1.35417
13 Stretch C10 C13 1.56259
14 Stretch C13 F14 1.34394
15 Stretch C13 F15 1.35635
16 Stretch C13 C16 1.54457
17 Stretch C16 F17 1.35310
18 Stretch C16 F18 1.35251
19 Stretch C16 H20 1.08927
20 Bend O1 C2 O3 123.93851
21 Bend O1 C2 C4 120.79964
22 Bend O3 C2 C4 115.22139
23 Bend C2 O3 H19 111.16817
24 Bend C2 C4 F5 110.13998
25 Bend C2 C4 F6 107.87376
26 Bend C2 C4 C7 116.31327
27 Bend F5 C4 F6 107.70470
28 Bend F5 C4 C7 107.59590
29 Bend F6 C4 C7 106.87294
30 Bend C4 C7 F8 107.00361
31 Bend C4 C7 F9 108.57797
32 Bend C4 C7 C10 114.10728
33 Bend F8 C7 F9 108.90063
34 Bend F8 C7 C10 108.03799
35 Bend F9 C7 C10 110.06713
36 Bend C7 C10 F11 107.83325
37 Bend C7 C10 F12 108.29195
38 Bend C7 C10 C13 118.13565
39 Bend F11 C10 F12 108.22933
40 Bend F11 C10 C13 106.90105
41 Bend F12 C10 C13 107.10783
42 Bend C10 C13 F14 109.48763
43 Bend C10 C13 F15 105.29012
44 Bend C10 C13 C16 115.96224
45 Bend F14 C13 F15 108.50858
46 Bend F14 C13 C16 110.13103
47 Bend F15 C13 C16 107.10995
48 Bend C13 C16 F17 109.43148
49 Bend C13 C16 F18 107.88249
50 Bend C13 C16 H20 111.95042
51 Bend F17 C16 F18 108.44540
52 Bend F17 C16 H20 109.76594
53 Bend F18 C16 H20 109.28387
54 Dihedral O1 C2 O3 H19 179.15788
55 Dihedral O1 C2 C4 F5 -178.10176
56 Dihedral O1 C2 C4 F6 -60.80416
57 Dihedral O1 C2 C4 C7 59.17582
58 Dihedral C2 C4 C7 F8 -174.32375
59 Dihedral C2 C4 C7 F9 -56.92770
60 Dihedral C2 C4 C7 C10 66.23182
61 Dihedral O3 C2 C4 F5 -0.32660
62 Dihedral O3 C2 C4 F6 116.97100
63 Dihedral O3 C2 C4 C7 -123.04902
64 Dihedral C4 C2 O3 H19 1.46140
65 Dihedral C4 C7 C10 F11 -42.53867
66 Dihedral C4 C7 C10 F12 74.36184
67 Dihedral C4 C7 C10 C13 -163.76019
68 Dihedral F5 C4 C7 F8 61.63420
69 Dihedral F5 C4 C7 F9 179.03025
70 Dihedral F5 C4 C7 C10 -57.81023
71 Dihedral F6 C4 C7 F8 -53.80680
72 Dihedral F6 C4 C7 F9 63.58926
73 Dihedral F6 C4 C7 C10 -173.25123
74 Dihedral C7 C10 C13 F14 64.11607
75 Dihedral C7 C10 C13 F15 -179.40697
76 Dihedral C7 C10 C13 C16 -61.21985
77 Dihedral F8 C7 C10 F11 -161.39764
78 Dihedral F8 C7 C10 F12 -44.49713
79 Dihedral F8 C7 C10 C13 77.38085
80 Dihedral F9 C7 C10 F11 79.80915
81 Dihedral F9 C7 C10 F12 -163.29035
82 Dihedral F9 C7 C10 C13 -41.41237
83 Dihedral C10 C13 C16 F17 71.30518
84 Dihedral C10 C13 C16 F18 -170.89609
85 Dihedral C10 C13 C16 H20 -50.61973
86 Dihedral F11 C10 C13 F14 -57.58196
87 Dihedral F11 C10 C13 F15 58.89499
88 Dihedral F11 C10 C13 C16 177.08211
89 Dihedral F12 C10 C13 F14 -173.40534
90 Dihedral F12 C10 C13 F15 -56.92838
91 Dihedral F12 C10 C13 C16 61.25874
92 Dihedral F14 C13 C16 F17 -53.70186
93 Dihedral F14 C13 C16 F18 64.09687
94 Dihedral F14 C13 C16 H20 -175.62677
95 Dihedral F15 C13 C16 F17 -171.51553
96 Dihedral F15 C13 C16 F18 -53.71680
97 Dihedral F15 C13 C16 H20 66.55956
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 79625
iupac = 2,2,3,3,4,4,5,5,6,6-decafluorohexanoic acid
mformula = C6F10H2O2
InChI = InChI=1S/C6H2F10O2/c7-1(8)3(9,10)5(13,14)6(15,16)4(11,12)2(17)18/h1H,(H,17,18)
smiles = FC(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)F
esmiles = FC(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)F theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---- ---- 67.08 eV
-- -- -- -
-- -- -- -
- - - - --
- - - - --
8 - - - -
- - - - --
--- -- ---
-- -- -- -
6 - - - -
6 - - - -
9 - - - -
12 - - - -
14 - - - -
9 - - - -
6 - - - -
6 - - - -
7 - - - -
6 - - - -
---- ----
--- -- ---
7 - - - -
8 - - - -
8 - - - -
6 - - - -
14 - - - -
15 - - - -
16 - - - -
14 - - - -
13 - - - -
13 - - - -
-- -- -- -
---------- LUMO= -1.81 eV
HOMO= -9.20 eV ++++++++++
6 + + + +
18 + + + +
++ ++ ++ +
8 + + + +
++++ ++++
++++ ++++
++++++++++
++++++++++
++++++++++
6 + + + +
-36.62 eV ++ ++ ++ +
spin eig occ ---------------------------- restricted -36.62 2.00 restricted -36.25 2.00 restricted -35.87 2.00 restricted -35.78 2.00 restricted -35.40 2.00 restricted -34.68 2.00 restricted -34.42 2.00 restricted -34.35 2.00 restricted -34.32 2.00 restricted -33.95 2.00 restricted -31.53 2.00 restricted -29.53 2.00 restricted -23.48 2.00 restricted -22.63 2.00 restricted -21.19 2.00 restricted -20.01 2.00 restricted -19.00 2.00 restricted -18.38 2.00 restricted -17.86 2.00 restricted -17.81 2.00 restricted -17.59 2.00 restricted -17.30 2.00 restricted -17.01 2.00 restricted -16.84 2.00 restricted -16.75 2.00 restricted -16.48 2.00 restricted -16.25 2.00 restricted -16.04 2.00 restricted -15.88 2.00 restricted -14.26 2.00 restricted -14.19 2.00 restricted -14.13 2.00 restricted -14.11 2.00 restricted -13.75 2.00 restricted -13.63 2.00 restricted -13.45 2.00 restricted -13.32 2.00 restricted -13.19 2.00 restricted -13.16 2.00 restricted -12.98 2.00 restricted -12.87 2.00 restricted -12.82 2.00 restricted -12.64 2.00 restricted -12.61 2.00 restricted -12.51 2.00 restricted -12.39 2.00 restricted -12.36 2.00 restricted -12.23 2.00 restricted -11.99 2.00 restricted -11.64 2.00 restricted -10.76 2.00 restricted -10.21 2.00 restricted -10.19 2.00 restricted -9.20 2.00 restricted -1.81 0.00 restricted -0.50 0.00 restricted -0.31 0.00 restricted -0.15 0.00 restricted 0.16 0.00 restricted 0.76 0.00 restricted 0.97 0.00 restricted 1.05 0.00 restricted 1.10 0.00 restricted 1.20 0.00 restricted 1.52 0.00 restricted 1.73 0.00 restricted 1.83 0.00 restricted 2.05 0.00 restricted 2.15 0.00 restricted 2.27 0.00 restricted 2.45 0.00 restricted 2.46 0.00 restricted 2.67 0.00 restricted 2.82 0.00 restricted 3.00 0.00 restricted 3.14 0.00 restricted 3.29 0.00 restricted 3.49 0.00 restricted 3.55 0.00 restricted 3.65 0.00 restricted 3.68 0.00 restricted 3.84 0.00 restricted 4.01 0.00 restricted 4.21 0.00 restricted 4.30 0.00 restricted 4.65 0.00 restricted 4.74 0.00 restricted 4.87 0.00 restricted 4.99 0.00 restricted 5.14 0.00 restricted 5.34 0.00 restricted 5.41 0.00 restricted 5.50 0.00 restricted 5.85 0.00 restricted 6.03 0.00 restricted 6.16 0.00 restricted 6.37 0.00 restricted 6.56 0.00 restricted 6.69 0.00 restricted 6.79 0.00 restricted 6.86 0.00 restricted 6.89 0.00 restricted 7.11 0.00 restricted 7.24 0.00 restricted 7.40 0.00 restricted 7.59 0.00 restricted 7.68 0.00 restricted 7.85 0.00 restricted 7.89 0.00 restricted 8.04 0.00 restricted 8.35 0.00 restricted 8.37 0.00 restricted 8.58 0.00 restricted 8.64 0.00 restricted 8.80 0.00 restricted 8.90 0.00 restricted 9.03 0.00 restricted 9.14 0.00 restricted 9.38 0.00 restricted 9.40 0.00 restricted 9.57 0.00 restricted 9.70 0.00 restricted 9.87 0.00 restricted 10.07 0.00 restricted 10.19 0.00 restricted 10.26 0.00 restricted 10.33 0.00 restricted 10.50 0.00 restricted 10.59 0.00 restricted 10.78 0.00 restricted 11.02 0.00 restricted 11.24 0.00 restricted 11.38 0.00 restricted 11.51 0.00 restricted 11.84 0.00 restricted 11.88 0.00 restricted 12.03 0.00 restricted 12.11 0.00 restricted 12.21 0.00 restricted 12.37 0.00 restricted 12.73 0.00 restricted 12.85 0.00 restricted 13.01 0.00 restricted 13.11 0.00 restricted 13.72 0.00 restricted 13.97 0.00 restricted 14.20 0.00 restricted 14.38 0.00 restricted 14.72 0.00 restricted 15.00 0.00 restricted 15.36 0.00 restricted 15.44 0.00 restricted 15.94 0.00 restricted 16.18 0.00 restricted 16.56 0.00 restricted 16.75 0.00 restricted 16.95 0.00 restricted 17.19 0.00 restricted 17.66 0.00 restricted 17.84 0.00 restricted 18.04 0.00 restricted 18.08 0.00 restricted 18.30 0.00 restricted 18.63 0.00 restricted 18.76 0.00 restricted 19.26 0.00 restricted 19.52 0.00 restricted 19.62 0.00 restricted 19.87 0.00 restricted 20.04 0.00 restricted 20.83 0.00 restricted 21.10 0.00 restricted 21.56 0.00 restricted 22.29 0.00 restricted 22.55 0.00 restricted 22.97 0.00 restricted 24.10 0.00 restricted 24.66 0.00 restricted 25.96 0.00 restricted 26.50 0.00 restricted 26.74 0.00 restricted 26.91 0.00 restricted 27.05 0.00 restricted 27.52 0.00 restricted 28.01 0.00 restricted 28.28 0.00 restricted 28.52 0.00 restricted 29.12 0.00 restricted 29.42 0.00 restricted 29.62 0.00 restricted 29.76 0.00 restricted 30.08 0.00 restricted 30.42 0.00 restricted 30.75 0.00 restricted 31.11 0.00 restricted 31.45 0.00 restricted 31.59 0.00 restricted 32.18 0.00 restricted 32.39 0.00 restricted 33.10 0.00 restricted 33.36 0.00 restricted 33.71 0.00 restricted 33.80 0.00 restricted 34.53 0.00 restricted 34.72 0.00 restricted 34.88 0.00 restricted 35.02 0.00 restricted 35.29 0.00 restricted 35.55 0.00 restricted 35.90 0.00 restricted 36.08 0.00 restricted 36.32 0.00 restricted 36.55 0.00 restricted 36.84 0.00 restricted 36.86 0.00 restricted 36.97 0.00 restricted 37.02 0.00 restricted 37.23 0.00 restricted 37.36 0.00 restricted 37.50 0.00 restricted 37.64 0.00 restricted 37.66 0.00 restricted 37.91 0.00 restricted 38.06 0.00 restricted 38.30 0.00 restricted 38.44 0.00 restricted 38.54 0.00 restricted 38.73 0.00 restricted 38.78 0.00 restricted 38.88 0.00 restricted 39.07 0.00 restricted 39.32 0.00 restricted 39.45 0.00 restricted 39.67 0.00 restricted 39.79 0.00 restricted 40.13 0.00 restricted 40.26 0.00 restricted 40.37 0.00 restricted 40.66 0.00 restricted 40.78 0.00 restricted 40.97 0.00 restricted 41.17 0.00 restricted 41.50 0.00 restricted 41.81 0.00 restricted 41.95 0.00 restricted 42.35 0.00 restricted 42.50 0.00 restricted 42.85 0.00 restricted 43.19 0.00 restricted 43.43 0.00 restricted 43.90 0.00 restricted 44.04 0.00 restricted 44.57 0.00 restricted 44.94 0.00 restricted 45.17 0.00 restricted 45.51 0.00 restricted 45.98 0.00 restricted 46.07 0.00 restricted 46.77 0.00 restricted 47.35 0.00 restricted 47.50 0.00 restricted 48.08 0.00 restricted 48.84 0.00 restricted 49.34 0.00 restricted 50.07 0.00 restricted 50.52 0.00 restricted 53.43 0.00 restricted 53.93 0.00 restricted 54.35 0.00 restricted 54.79 0.00 restricted 55.07 0.00 restricted 55.63 0.00 restricted 55.71 0.00 restricted 55.98 0.00 restricted 56.14 0.00 restricted 56.33 0.00 restricted 56.45 0.00 restricted 56.93 0.00 restricted 57.32 0.00 restricted 57.66 0.00 restricted 57.75 0.00 restricted 58.93 0.00 restricted 58.96 0.00 restricted 59.27 0.00 restricted 59.72 0.00 restricted 60.41 0.00 restricted 61.28 0.00 restricted 61.31 0.00 restricted 61.68 0.00 restricted 62.08 0.00 restricted 62.59 0.00 restricted 63.18 0.00 restricted 63.52 0.00 restricted 64.12 0.00 restricted 64.39 0.00 restricted 65.10 0.00 restricted 66.01 0.00 restricted 66.75 0.00 restricted 67.08 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 60 Total number of negative frequencies = 1 - w_negative = -35.4 cm-1 Number of lowest frequencies = 22 (frequency threshold = 500 ) Exact dos norm = 54.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 53.00 21.99 54.00 50.00 52.45 21.45 54.00 100.00 51.54 20.54 54.00 Generating IR Spectra Writing vibrational density of states (DOS) to vdos.dat Writing model vibrational density of states (DOS_FIXED) to vdos-model.dat Writing IR spectra to irdos.dat Temperature= 298.15 zero-point correction to energy = 59.953 kcal/mol ( 0.095542) vibrational contribution to enthalpy correction = 68.210 kcal/mol ( 0.108700) vibrational contribution to Entropy = 52.728 cal/mol-k hindered rotor enthalpy correction = 0.000 kcal/mol ( 0.000000) hindered rotor entropy correction = 0.000 cal/mol-k
DOS sigma = 10.000000
- vibrational DOS enthalpy correction = 0.108705 kcal/mol ( 68.213 kcal/mol)
- model vibrational DOS enthalpy correction = 0.109782 kcal/mol ( 68.889 kcal/mol)
- vibrational DOS Entropy = 0.000084 ( 52.985 cal/mol-k)
- model vibrational DOS Entropy = 0.000088 ( 55.165 cal/mol-k)
- original gas Energy = -1379.160984 (-865436.577 kcal/mol)
- original gas Enthalpy = -1379.048509 (-865365.998 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1379.048505 (-865365.995 kcal/mol, delta= 0.003)
- model DOS gas Enthalpy = -1379.047428 (-865365.319 kcal/mol, delta= 0.679)
- original gas Entropy = 0.000205 ( 128.482 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000205 ( 128.739 cal/mol-k,delta= 0.257)
- model DOS gas Entropy = 0.000209 ( 130.919 cal/mol-k,delta= 2.437)
- original gas Free Energy = -1379.109555 (-865404.305 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1379.109673 (-865404.379 kcal/mol, delta= -0.074)
- model DOS gas Free Energy = -1379.109632 (-865404.353 kcal/mol, delta= -0.048)
- original sol Free Energy = -1379.124260 (-865413.532 kcal/mol)
- unadjusted DOS sol Free Energy = -1379.124378 (-865413.606 kcal/mol)
- model DOS sol Free Energy = -1379.124337 (-865413.580 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.108362 kcal/mol ( 67.998 kcal/mol)
- model vibrational DOS enthalpy correction = 0.110047 kcal/mol ( 69.056 kcal/mol)
- vibrational DOS Entropy = 0.000085 ( 53.090 cal/mol-k)
- model vibrational DOS Entropy = 0.000090 ( 56.555 cal/mol-k)
- original gas Energy = -1379.160984 (-865436.577 kcal/mol)
- original gas Enthalpy = -1379.048509 (-865365.998 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1379.048847 (-865366.210 kcal/mol, delta= -0.212)
- model DOS gas Enthalpy = -1379.047162 (-865365.152 kcal/mol, delta= 0.845)
- original gas Entropy = 0.000205 ( 128.482 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000205 ( 128.844 cal/mol-k,delta= 0.362)
- model DOS gas Entropy = 0.000211 ( 132.309 cal/mol-k,delta= 3.827)
- original gas Free Energy = -1379.109555 (-865404.305 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1379.110065 (-865404.625 kcal/mol, delta= -0.320)
- model DOS gas Free Energy = -1379.110027 (-865404.600 kcal/mol, delta= -0.296)
- original sol Free Energy = -1379.124260 (-865413.532 kcal/mol)
- unadjusted DOS sol Free Energy = -1379.124770 (-865413.852 kcal/mol)
- model DOS sol Free Energy = -1379.124732 (-865413.828 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.107834 kcal/mol ( 67.667 kcal/mol)
- model vibrational DOS enthalpy correction = 0.110559 kcal/mol ( 69.377 kcal/mol)
- vibrational DOS Entropy = 0.000080 ( 50.145 cal/mol-k)
- model vibrational DOS Entropy = 0.000088 ( 55.510 cal/mol-k)
- original gas Energy = -1379.160984 (-865436.577 kcal/mol)
- original gas Enthalpy = -1379.048509 (-865365.998 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1379.049375 (-865366.541 kcal/mol, delta= -0.543)
- model DOS gas Enthalpy = -1379.046651 (-865364.832 kcal/mol, delta= 1.166)
- original gas Entropy = 0.000205 ( 128.482 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000201 ( 125.899 cal/mol-k,delta= -2.583)
- model DOS gas Entropy = 0.000209 ( 131.264 cal/mol-k,delta= 2.782)
- original gas Free Energy = -1379.109555 (-865404.305 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1379.109194 (-865404.078 kcal/mol, delta= 0.227)
- model DOS gas Free Energy = -1379.109019 (-865403.968 kcal/mol, delta= 0.337)
- original sol Free Energy = -1379.124260 (-865413.532 kcal/mol)
- unadjusted DOS sol Free Energy = -1379.123899 (-865413.306 kcal/mol)
- model DOS sol Free Energy = -1379.123724 (-865413.196 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -35.370 0.431
2 -0.000 0.285
3 0.000 0.121
4 0.000 0.146
5 0.000 0.111
6 0.000 0.059
7 0.000 0.012
8 31.090 0.501
9 51.580 0.380
10 76.960 0.535
11 85.490 0.050
12 107.870 0.149
13 125.280 0.031
14 160.100 0.555
15 192.360 0.587
16 229.720 2.192
17 242.940 0.062
18 264.470 0.678
19 269.720 0.854
20 287.250 2.081
21 293.300 0.452
22 306.020 0.060
23 314.540 1.030
24 331.440 0.449
25 360.310 2.907
26 376.330 0.114
27 400.750 0.072
28 447.440 0.649
29 479.240 4.054
30 518.160 2.488
31 558.540 23.025
32 569.400 2.816
33 584.880 3.804
34 602.530 3.341
35 617.340 0.880
36 671.090 0.319
37 712.630 8.894
38 769.430 1.627
39 813.290 30.892
40 872.970 32.893
41 1002.060 3.688
42 1059.010 43.858
43 1105.370 14.912
44 1123.820 27.937
45 1131.480 20.826
46 1145.070 3.462
47 1155.640 9.367
48 1168.710 24.599
49 1188.510 29.099
50 1209.930 58.298
51 1225.430 23.038
52 1254.230 14.837
53 1269.880 10.831
54 1301.070 3.848
55 1355.330 78.530
56 1374.630 1.041
57 1412.730 2.660
58 1876.330 59.492
59 3108.680 1.588
60 3765.660 37.506
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = XRFUZLYVDISQAA-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
19880 -757.503 -747.630 -743.698 507.292 -39.206 A + B + CD --> AC + BD "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F + F"
19879 -757.503 -747.630 -743.698 507.292 -39.206 A + B + CD --> AC + BD "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F + F"
18060 -751.191 -741.553 -738.042 0.000 -540.842 A + B + CD --> AC + BD "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F theory{pspw} + F theory{pspw}"
18059 -751.191 -741.553 -738.042 0.000 -540.842 A + B + CD --> AC + BD "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F theory{pspw} + F theory{pspw}"
18058 -751.078 -741.435 -737.817 0.000 -540.617 A + B + CD --> AC + BD "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F theory{pspw4} + F theory{pspw4}"
18057 -751.078 -741.435 -737.817 0.000 -540.617 A + B + CD --> AC + BD "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F theory{pspw4} + F theory{pspw4}"
18030 -749.501 -739.609 -736.571 507.215 -32.157 A + B + CD --> AC + BD "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F xc{pbe0} + F xc{pbe0}"
18029 -749.501 -739.609 -736.571 507.215 -32.157 A + B + CD --> AC + BD "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F xc{pbe0} + F xc{pbe0}"
18028 -747.744 -737.803 -734.768 506.667 -30.901 A + B + CD --> AC + BD "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F xc{m06-2x} + F xc{m06-2x}"
18027 -747.744 -737.803 -734.768 506.667 -30.901 A + B + CD --> AC + BD "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F xc{m06-2x} + F xc{m06-2x}"
18026 -747.116 -737.588 -733.697 507.816 -28.681 A + B + CD --> AC + BD "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F xc{pbe} + F xc{pbe}"
18025 -747.116 -737.588 -733.697 507.816 -28.681 A + B + CD --> AC + BD "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F xc{pbe} + F xc{pbe}"
17754 -757.503 -747.630 -743.698 507.252 -39.246 A + B + CD --> AC + BD "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F + F"
17753 -757.503 -747.630 -743.698 507.252 -39.246 A + B + CD --> AC + BD "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F + F"
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KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.