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The id(s) for emsiles = [Na]Oc1ccccc1 theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 29445
Use id=% instead of esmiles to print other entries.
mformula = C6H5Na1O1
iupac = sodium;phenoxide
PubChem = 4445035
PubChem LCSS = 4445035
cas = 139-02-6
kegg = D05455
synonyms = Sodium phenoxide; SODIUM PHENOLATE; sodium benzenolate; 139-02-6; Sodium phenate; Phenolate sodium; Sodium carbolate; Phenol, sodium salt; Phenol sodium; Phenol sodium salt; Caswell No. 786A; Phenolate sodium [USAN]; Phenol, sodium salt (solid); Phenol, sodium salt (1:1); UNII-4NC0T56V35; CHEBI:52476; HSDB 5623; EINECS 205-347-3; EPA Pesticide Chemical Code 064002; Phenolate sodium (USAN); DSSTox_CID_7072; DSSTox_RID_78300; DSSTox_GSID_27072; CAS-139-02-6; C6H5NaO; C6H5O.Na; AC1NBL93; AC1Q1VA0; SCHEMBL22191; T62006_ALDRICH; 390070_ALDRICH; 108-95-2 (Parent); SODIUM PHENOXIDE, 98%; CHEMBL2107497; CTK3J0989; MolPort-006-110-974; NESLWCLHZZISNB-UHFFFAOYSA-M; 4NC0T56V35; EBD54533; Tox21_202212; Tox21_303251; ANW-20488; AR-1L5180; AKOS009031400; RTR-005136; NCGC00257188-01; NCGC00259761-01; AN-23151; OR025465; SC-70023; KB-259867; LS-105116; TR-005136; FT-0631807; W3042; D05455; I01-17183; 3B3-049847; Benzenesulfonicacid,4-hydroxy-,polymerwithformaldehydeand4,4-sulfonylbisphenol,sodiumsalt; 860383-26-2
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 = 29445
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-2016-5-31-3:1:50 (download)
homo-restricted.cube-2016-5-31-3:1:50 (download)
mo_orbital_nwchemarrows-we20961.out-852151-2021-6-20-3:37:2 (download)
image_resset: api/image_reset/29445
Calculation performed by we19993
Numbers of cpus used for calculation = 2
Calculation walltime = 69506.000000 seconds (0 days 19 hours 18 minutes 26 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 29445
iupac = sodium;phenoxide
mformula = C6H5Na1O1
inchi = InChI=1S/C6H6O.Na/c7-6-4-2-1-3-5-6;/h1-5,7H;/q;+1/p-1
inchikey = NESLWCLHZZISNB-UHFFFAOYSA-M
esmiles = [Na]Oc1ccccc1 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 = -469.303229 Hartrees
enthalpy correct.= 0.100965 Hartrees
entropy = 86.777 cal/mol-K
solvation energy = -22.411 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.489 kcal/mol
Honig cavity dispersion = 8.145 kcal/mol
ASA solvent accesible surface area = 325.781 Angstrom2
ASA solvent accesible volume = 340.232 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 13
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 C2 1.39377
2 Stretch C1 C6 1.39369
3 Stretch C1 H9 1.08120
4 Stretch C2 C3 1.38808
5 Stretch C2 H10 1.08351
6 Stretch C3 C4 1.41429
7 Stretch C3 H11 1.08315
8 Stretch C4 C5 1.41418
9 Stretch C4 O7 1.31161
10 Stretch C5 C6 1.38816
11 Stretch C5 H12 1.08314
12 Stretch C6 H13 1.08351
13 Stretch O7 Na8 1.98028
14 Bend C2 C1 C6 118.49240
15 Bend C2 C1 H9 120.75006
16 Bend C6 C1 H9 120.75754
17 Bend C1 C2 C3 120.99228
18 Bend C1 C2 H10 119.71693
19 Bend C3 C2 H10 119.29079
20 Bend C2 C3 C4 121.43805
21 Bend C2 C3 H11 120.49889
22 Bend C4 C3 H11 118.06306
23 Bend C3 C4 C5 116.64602
24 Bend C3 C4 O7 121.67287
25 Bend C5 C4 O7 121.68111
26 Bend C4 C5 C6 121.43595
27 Bend C4 C5 H12 118.08587
28 Bend C6 C5 H12 120.47818
29 Bend C1 C6 C5 120.99530
30 Bend C1 C6 H13 119.72392
31 Bend C5 C6 H13 119.28078
32 Bend C4 O7 Na8 179.94241
33 Dihedral C1 C2 C3 C4 -0.00504
34 Dihedral C1 C2 C3 H11 179.99253
35 Dihedral C1 C6 C5 C4 0.00538
36 Dihedral C1 C6 C5 H12 -179.99790
37 Dihedral C2 C1 C6 C5 -0.00324
38 Dihedral C2 C1 C6 H13 -179.99654
39 Dihedral C2 C3 C4 C5 0.00677
40 Dihedral C2 C3 C4 O7 -179.99520
41 Dihedral C3 C2 C1 C6 0.00307
42 Dihedral C3 C2 C1 H9 179.99511
43 Dihedral C3 C4 C5 C6 -0.00694
44 Dihedral C3 C4 C5 H12 179.99627
45 Dihedral C3 C4 O7 Na8 -73.18616
46 Dihedral C4 C3 C2 H10 179.99524
47 Dihedral C4 C5 C6 H13 179.99871
48 Dihedral C5 C4 C3 H11 -179.99086
49 Dihedral C5 C4 O7 Na8 106.81177
50 Dihedral C5 C6 C1 H9 -179.99528
51 Dihedral C6 C1 C2 H10 -179.99721
52 Dihedral C6 C5 C4 O7 179.99503
53 Dihedral O7 C4 C3 H11 0.00718
54 Dihedral O7 C4 C5 H12 -0.00176
55 Dihedral H9 C1 C2 H10 -0.00517
56 Dihedral H9 C1 C6 H13 0.01142
57 Dihedral H10 C2 C3 H11 -0.00719
58 Dihedral H12 C5 C6 H13 -0.00457
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 29445
iupac = sodium;phenoxide
mformula = C6H5Na1O1
InChI = InChI=1S/C6H6O.Na/c7-6-4-2-1-3-5-6;/h1-5,7H;/q;+1/p-1
smiles = [Na]Oc1ccccc1
esmiles = [Na]Oc1ccccc1 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
---- ---- 13.61 eV
--- -- ---
--- -- ---
--- -- ---
---- ----
- - - - --
- - - - --
---- ----
-- -- -- -
-- -- -- -
- - - - --
8 - - - -
6 - - - -
-- -- -- -
8 - - - -
-- -- -- -
---------- LUMO= -0.79 eV
HOMO= -5.59 eV ++++++++++
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-31.39 eV +++ ++ +++
spin eig occ ---------------------------- restricted -60.32 2.00 restricted -31.39 2.00 restricted -31.38 2.00 restricted -31.38 2.00 restricted -26.65 2.00 restricted -22.89 2.00 restricted -20.22 2.00 restricted -19.54 2.00 restricted -16.42 2.00 restricted -15.83 2.00 restricted -13.79 2.00 restricted -12.46 2.00 restricted -12.34 2.00 restricted -11.38 2.00 restricted -11.30 2.00 restricted -10.72 2.00 restricted -9.75 2.00 restricted -9.44 2.00 restricted -8.84 2.00 restricted -7.03 2.00 restricted -6.94 2.00 restricted -5.59 2.00 restricted -0.79 0.00 restricted -0.38 0.00 restricted -0.12 0.00 restricted 0.03 0.00 restricted 0.09 0.00 restricted 0.30 0.00 restricted 0.40 0.00 restricted 0.54 0.00 restricted 0.68 0.00 restricted 0.89 0.00 restricted 0.95 0.00 restricted 1.00 0.00 restricted 1.09 0.00 restricted 1.50 0.00 restricted 1.61 0.00 restricted 1.72 0.00 restricted 1.99 0.00 restricted 2.32 0.00 restricted 2.58 0.00 restricted 2.71 0.00 restricted 2.72 0.00 restricted 2.87 0.00 restricted 2.98 0.00 restricted 3.26 0.00 restricted 3.30 0.00 restricted 3.56 0.00 restricted 3.56 0.00 restricted 3.66 0.00 restricted 3.69 0.00 restricted 3.74 0.00 restricted 3.77 0.00 restricted 4.06 0.00 restricted 4.06 0.00 restricted 4.17 0.00 restricted 4.73 0.00 restricted 4.80 0.00 restricted 5.11 0.00 restricted 5.56 0.00 restricted 5.60 0.00 restricted 5.62 0.00 restricted 5.94 0.00 restricted 6.15 0.00 restricted 6.41 0.00 restricted 6.59 0.00 restricted 7.13 0.00 restricted 7.31 0.00 restricted 7.64 0.00 restricted 7.68 0.00 restricted 8.04 0.00 restricted 8.25 0.00 restricted 8.36 0.00 restricted 8.63 0.00 restricted 8.66 0.00 restricted 9.00 0.00 restricted 9.32 0.00 restricted 9.41 0.00 restricted 9.78 0.00 restricted 9.93 0.00 restricted 10.55 0.00 restricted 10.72 0.00 restricted 10.93 0.00 restricted 11.53 0.00 restricted 11.78 0.00 restricted 11.94 0.00 restricted 12.43 0.00 restricted 12.73 0.00 restricted 13.04 0.00 restricted 13.40 0.00 restricted 13.61 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 39 Total number of negative frequencies = 0 Number of lowest frequencies = 6 (frequency threshold = 500 ) Exact dos norm = 33.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 33.01 6.00 33.00 50.00 32.64 5.64 33.00 100.00 32.34 5.34 33.00 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 = 58.281 kcal/mol ( 0.092877) vibrational contribution to enthalpy correction = 60.987 kcal/mol ( 0.097190) vibrational contribution to Entropy = 18.010 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 = 0.097191 kcal/mol ( 60.988 kcal/mol)
- model vibrational DOS enthalpy correction = 0.097184 kcal/mol ( 60.984 kcal/mol)
- vibrational DOS Entropy = 0.000029 ( 18.124 cal/mol-k)
- model vibrational DOS Entropy = 0.000029 ( 18.108 cal/mol-k)
- original gas Energy = -469.303229 (-294492.220 kcal/mol)
- original gas Enthalpy = -469.202264 (-294428.864 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -469.202262 (-294428.863 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -469.202270 (-294428.867 kcal/mol, delta= -0.003)
- original gas Entropy = 0.000138 ( 86.777 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000138 ( 86.891 cal/mol-k,delta= 0.114)
- model DOS gas Entropy = 0.000138 ( 86.875 cal/mol-k,delta= 0.098)
- original gas Free Energy = -469.243495 (-294454.736 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -469.243547 (-294454.769 kcal/mol, delta= -0.033)
- model DOS gas Free Energy = -469.243547 (-294454.769 kcal/mol, delta= -0.033)
- original sol Free Energy = -469.279209 (-294477.147 kcal/mol)
- unadjusted DOS sol Free Energy = -469.279262 (-294477.180 kcal/mol)
- model DOS sol Free Energy = -469.279261 (-294477.180 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.096932 kcal/mol ( 60.826 kcal/mol)
- model vibrational DOS enthalpy correction = 0.097336 kcal/mol ( 61.079 kcal/mol)
- vibrational DOS Entropy = 0.000028 ( 17.416 cal/mol-k)
- model vibrational DOS Entropy = 0.000029 ( 18.325 cal/mol-k)
- original gas Energy = -469.303229 (-294492.220 kcal/mol)
- original gas Enthalpy = -469.202264 (-294428.864 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -469.202522 (-294429.025 kcal/mol, delta= -0.162)
- model DOS gas Enthalpy = -469.202118 (-294428.772 kcal/mol, delta= 0.092)
- original gas Entropy = 0.000138 ( 86.777 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000137 ( 86.183 cal/mol-k,delta= -0.594)
- model DOS gas Entropy = 0.000139 ( 87.092 cal/mol-k,delta= 0.315)
- original gas Free Energy = -469.243495 (-294454.736 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -469.243470 (-294454.721 kcal/mol, delta= 0.016)
- model DOS gas Free Energy = -469.243498 (-294454.738 kcal/mol, delta= -0.002)
- original sol Free Energy = -469.279209 (-294477.147 kcal/mol)
- unadjusted DOS sol Free Energy = -469.279184 (-294477.132 kcal/mol)
- model DOS sol Free Energy = -469.279212 (-294477.149 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.096752 kcal/mol ( 60.713 kcal/mol)
- model vibrational DOS enthalpy correction = 0.097503 kcal/mol ( 61.184 kcal/mol)
- vibrational DOS Entropy = 0.000024 ( 15.175 cal/mol-k)
- model vibrational DOS Entropy = 0.000027 ( 16.632 cal/mol-k)
- original gas Energy = -469.303229 (-294492.220 kcal/mol)
- original gas Enthalpy = -469.202264 (-294428.864 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -469.202702 (-294429.138 kcal/mol, delta= -0.275)
- model DOS gas Enthalpy = -469.201951 (-294428.667 kcal/mol, delta= 0.197)
- original gas Entropy = 0.000138 ( 86.777 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000134 ( 83.942 cal/mol-k,delta= -2.835)
- model DOS gas Entropy = 0.000136 ( 85.399 cal/mol-k,delta= -1.378)
- original gas Free Energy = -469.243495 (-294454.736 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -469.242585 (-294454.166 kcal/mol, delta= 0.571)
- model DOS gas Free Energy = -469.242527 (-294454.129 kcal/mol, delta= 0.607)
- original sol Free Energy = -469.279209 (-294477.147 kcal/mol)
- unadjusted DOS sol Free Energy = -469.278300 (-294476.577 kcal/mol)
- model DOS sol Free Energy = -469.278241 (-294476.540 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.065
2 0.000 3.061
3 0.000 2.437
4 0.000 0.575
5 0.000 0.339
6 0.000 0.177
7 40.940 10.606
8 51.240 8.547
9 224.210 1.019
10 320.940 4.089
11 432.360 0.171
12 440.480 2.074
13 526.010 4.570
14 605.920 11.809
15 633.870 0.479
16 705.070 12.284
17 762.080 14.594
18 816.930 0.011
19 869.080 8.084
20 873.020 4.626
21 956.480 0.005
22 962.900 0.020
23 1005.530 13.137
24 1049.140 1.953
25 1099.880 0.535
26 1170.570 1.280
27 1179.750 9.142
28 1285.280 1.256
29 1349.190 2.138
30 1369.400 94.520
31 1485.250 0.203
32 1546.490 123.918
33 1588.130 3.633
34 1629.680 36.974
35 3139.100 1.821
36 3141.510 0.040
37 3156.220 1.658
38 3179.620 6.511
39 3191.390 1.642
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = NESLWCLHZZISNB-UHFFFAOYSA-M
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
6861 -10.376 -9.949 -15.988 1.317 -14.671 A + B + CD --> AC + BD "O[Na] + COc1ccccc1 --> [Na]Oc1ccccc1 + CO"
6860 -10.376 -9.949 -15.988 1.317 -14.671 A + B + CD --> AC + BD "O[Na] + COc1ccccc1 --> [Na]Oc1ccccc1 + CO"
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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:
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table:
request_table:
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