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 = COC1=C(C=CC(=C1)C=O)O ^{0} are: 6761
Use id=% instead of esmiles to print other entries.
mformula = C8H8O3
iupac = 4-hydroxy-3-methoxybenzaldehyde
PubChem = 1183
PubChem LCSS = 1183
kegg = C00755 D00091
Search Links to Other Online Resources (may not be available):
- Google Structure Search
- EPA CompTox Database
- Chemical Entities of Biological Interest (ChEBI)
+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 6761
NWOutput = Link to NWChem Output (download)
Datafiles:
dft-b3lyp-C8H8O3-66460.out-2016-12-1-16:26:15 (download)
lumo-restricted.cube-2016-12-1-16:26:15 (download)
homo-restricted.cube-2016-12-1-16:26:15 (download)
mo_orbital_nwchemarrows-2019-12-8-13-28-97106.out-798567-2019-12-8-14:37:2 (download)
image_resset: api/image_reset/6761
+----------------+
| Energetic Data |
+----------------+
Id = 6761
iupac = 4-hydroxy-3-methoxybenzaldehyde
mformula = C8H8O3
inchi = InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
inchikey = MWOOGOJBHIARFG-UHFFFAOYSA-N
esmiles = COC1=C(C=CC(=C1)C=O)O ^{0}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -535.491416 Hartrees
enthalpy correct.= 0.156238 Hartrees
entropy = 94.306 cal/mol-K
solvation energy = -13.091 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.519 kcal/mol
Honig cavity dispersion = 8.296 kcal/mol
ASA solvent accesible surface area = 331.849 Angstrom2
ASA solvent accesible volume = 309.683 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 19
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 C2 1.21163
2 Stretch C2 C3 1.47301
3 Stretch C2 H12 1.10814
4 Stretch C3 C4 1.39747
5 Stretch C3 C11 1.39308
6 Stretch C4 C5 1.37989
7 Stretch C4 H13 1.08005
8 Stretch C5 C6 1.39860
9 Stretch C5 H14 1.08415
10 Stretch C6 O7 1.36768
11 Stretch C6 C8 1.40596
12 Stretch O7 H15 0.96217
13 Stretch C8 O9 1.36331
14 Stretch C8 C11 1.39167
15 Stretch O9 C10 1.43220
16 Stretch C10 H16 1.08650
17 Stretch C10 H17 1.08590
18 Stretch C10 H18 1.09077
19 Stretch C11 H19 1.08233
20 Bend O1 C2 C3 124.99525
21 Bend O1 C2 H12 120.38052
22 Bend C3 C2 H12 114.62423
23 Bend C2 C3 C4 121.15498
24 Bend C2 C3 C11 119.43639
25 Bend C4 C3 C11 119.40769
26 Bend C3 C4 C5 119.20661
27 Bend C3 C4 H13 119.47398
28 Bend C5 C4 H13 121.31829
29 Bend C4 C5 C6 121.44272
30 Bend C4 C5 H14 120.18535
31 Bend C6 C5 H14 118.36519
32 Bend C5 C6 O7 120.88801
33 Bend C5 C6 C8 119.87811
34 Bend O7 C6 C8 119.22228
35 Bend C6 O7 H15 109.22269
36 Bend C6 C8 O9 126.37498
37 Bend C6 C8 C11 117.93321
38 Bend O9 C8 C11 115.64371
39 Bend C8 O9 C10 121.35988
40 Bend O9 C10 H16 104.95735
41 Bend O9 C10 H17 111.85108
42 Bend O9 C10 H18 110.90519
43 Bend H16 C10 H17 109.97511
44 Bend H16 C10 H18 109.42512
45 Bend H17 C10 H18 109.62169
46 Bend C3 C11 C8 122.10862
47 Bend C3 C11 H19 120.41239
48 Bend C8 C11 H19 117.47887
49 Dihedral O1 C2 C3 C4 0.14787
50 Dihedral O1 C2 C3 C11 -179.49664
51 Dihedral C2 C3 C4 C5 179.52804
52 Dihedral C2 C3 C4 H13 -0.09243
53 Dihedral C2 C3 C11 C8 -179.97673
54 Dihedral C2 C3 C11 H19 0.15512
55 Dihedral C3 C4 C5 C6 -0.01747
56 Dihedral C3 C4 C5 H14 -179.05762
57 Dihedral C3 C11 C8 C6 0.91225
58 Dihedral C3 C11 C8 O9 178.55198
59 Dihedral C4 C3 C2 H12 -179.82535
60 Dihedral C4 C3 C11 C8 0.37248
61 Dihedral C4 C3 C11 H19 -179.49567
62 Dihedral C4 C5 C6 O7 -177.42273
63 Dihedral C4 C5 C6 C8 1.32842
64 Dihedral C5 C4 C3 C11 -0.82734
65 Dihedral C5 C6 O7 H15 -1.60478
66 Dihedral C5 C6 C8 O9 -179.09614
67 Dihedral C5 C6 C8 C11 -1.73904
68 Dihedral C6 C5 C4 H13 179.59577
69 Dihedral C6 C8 O9 C10 -30.26128
70 Dihedral C6 C8 C11 H19 -179.21592
71 Dihedral O7 C6 C5 H14 1.63437
72 Dihedral O7 C6 C8 O9 -0.32415
73 Dihedral O7 C6 C8 C11 177.03295
74 Dihedral C8 C6 C5 H14 -179.61448
75 Dihedral C8 C6 O7 H15 179.63599
76 Dihedral C8 O9 C10 H16 -168.02900
77 Dihedral C8 O9 C10 H17 72.75574
78 Dihedral C8 O9 C10 H18 -49.95975
79 Dihedral O9 C8 C11 H19 -1.57619
80 Dihedral C10 O9 C8 C11 152.32879
81 Dihedral C11 C3 C2 H12 0.53014
82 Dihedral C11 C3 C4 H13 179.55219
83 Dihedral H13 C4 C5 H14 0.55561
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 6761
iupac = 4-hydroxy-3-methoxybenzaldehyde
mformula = C8H8O3
InChI = InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
smiles = O=Cc1ccc(O)c(OC)c1
esmiles = COC1=C(C=CC(=C1)C=O)O ^{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
---- ---- 13.70 eV
--- -- ---
--- -- ---
----------
- - - - --
-- -- -- -
-- -- -- -
- - - - --
6 - - - -
- - - - --
- - - - --
8 - - - -
7 - - - -
-- -- -- -
- - - - --
- - - - --
---- ----
---------- LUMO= -2.04 eV
HOMO= -6.40 eV ++++++++++
++++ ++++
++++ ++++
++++ ++++
++++ ++++
++ ++ ++ +
++++ ++++
++++ ++++
++++++++++
++++ ++++
++++++++++
++++++++++
++++++++++
++++ ++++
++++++++++
++++ ++++
-29.59 eV ++++++++++
spin eig occ ---------------------------- restricted -29.59 2.00 restricted -29.07 2.00 restricted -29.03 2.00 restricted -23.80 2.00 restricted -21.17 2.00 restricted -21.06 2.00 restricted -19.22 2.00 restricted -18.08 2.00 restricted -17.40 2.00 restricted -15.80 2.00 restricted -15.33 2.00 restricted -14.52 2.00 restricted -13.86 2.00 restricted -13.34 2.00 restricted -13.04 2.00 restricted -12.71 2.00 restricted -12.17 2.00 restricted -11.99 2.00 restricted -11.75 2.00 restricted -11.51 2.00 restricted -11.32 2.00 restricted -10.62 2.00 restricted -10.40 2.00 restricted -10.02 2.00 restricted -9.35 2.00 restricted -8.88 2.00 restricted -7.63 2.00 restricted -7.16 2.00 restricted -6.40 2.00 restricted -2.04 0.00 restricted -0.68 0.00 restricted -0.20 0.00 restricted 0.14 0.00 restricted 0.20 0.00 restricted 0.54 0.00 restricted 0.70 0.00 restricted 0.71 0.00 restricted 0.94 0.00 restricted 1.05 0.00 restricted 1.32 0.00 restricted 1.50 0.00 restricted 1.65 0.00 restricted 1.86 0.00 restricted 2.03 0.00 restricted 2.27 0.00 restricted 2.49 0.00 restricted 2.77 0.00 restricted 2.86 0.00 restricted 2.92 0.00 restricted 3.14 0.00 restricted 3.20 0.00 restricted 3.29 0.00 restricted 3.45 0.00 restricted 3.59 0.00 restricted 3.65 0.00 restricted 3.79 0.00 restricted 3.87 0.00 restricted 3.98 0.00 restricted 4.05 0.00 restricted 4.17 0.00 restricted 4.36 0.00 restricted 4.50 0.00 restricted 4.58 0.00 restricted 4.74 0.00 restricted 4.92 0.00 restricted 5.10 0.00 restricted 5.32 0.00 restricted 5.46 0.00 restricted 5.58 0.00 restricted 5.81 0.00 restricted 6.18 0.00 restricted 6.38 0.00 restricted 6.58 0.00 restricted 6.74 0.00 restricted 6.83 0.00 restricted 6.96 0.00 restricted 7.05 0.00 restricted 7.16 0.00 restricted 7.34 0.00 restricted 7.52 0.00 restricted 7.74 0.00 restricted 7.86 0.00 restricted 7.99 0.00 restricted 8.25 0.00 restricted 8.47 0.00 restricted 8.65 0.00 restricted 8.88 0.00 restricted 9.17 0.00 restricted 9.40 0.00 restricted 9.62 0.00 restricted 9.78 0.00 restricted 9.84 0.00 restricted 10.07 0.00 restricted 10.36 0.00 restricted 10.48 0.00 restricted 10.78 0.00 restricted 11.69 0.00 restricted 11.94 0.00 restricted 12.23 0.00 restricted 12.54 0.00 restricted 12.83 0.00 restricted 13.04 0.00 restricted 13.35 0.00 restricted 13.70 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 57 Total number of negative frequencies = 1 - w_negative = -33.1 cm-1 Number of lowest frequencies = 12 (frequency threshold = 500 ) Exact dos norm = 51.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 50.01 12.01 51.00 50.00 49.98 11.98 51.00 100.00 49.69 11.69 51.00 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 = 91.557 kcal/mol ( 0.145905) vibrational contribution to enthalpy correction = 95.672 kcal/mol ( 0.152463) vibrational contribution to Entropy = 23.128 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 = 0.152466 kcal/mol ( 95.674 kcal/mol)
- model vibrational DOS enthalpy correction = 0.153572 kcal/mol ( 96.368 kcal/mol)
- vibrational DOS Entropy = 0.000037 ( 23.160 cal/mol-k)
- model vibrational DOS Entropy = 0.000040 ( 24.819 cal/mol-k)
- original gas Energy = -535.491416 (-336025.934 kcal/mol)
- original gas Enthalpy = -535.335178 (-335927.893 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -535.335175 (-335927.892 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -535.334069 (-335927.198 kcal/mol, delta= 0.696)
- original gas Entropy = 0.000150 ( 94.306 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000150 ( 94.337 cal/mol-k,delta= 0.031)
- model DOS gas Entropy = 0.000153 ( 95.997 cal/mol-k,delta= 1.691)
- original gas Free Energy = -535.379986 (-335956.011 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -535.379998 (-335956.018 kcal/mol, delta= -0.008)
- model DOS gas Free Energy = -535.379680 (-335955.819 kcal/mol, delta= 0.192)
- original sol Free Energy = -535.400847 (-335969.101 kcal/mol)
- unadjusted DOS sol Free Energy = -535.400860 (-335969.109 kcal/mol)
- model DOS sol Free Energy = -535.400542 (-335968.910 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.152508 kcal/mol ( 95.701 kcal/mol)
- model vibrational DOS enthalpy correction = 0.153654 kcal/mol ( 96.419 kcal/mol)
- vibrational DOS Entropy = 0.000038 ( 24.010 cal/mol-k)
- model vibrational DOS Entropy = 0.000041 ( 25.793 cal/mol-k)
- original gas Energy = -535.491416 (-336025.934 kcal/mol)
- original gas Enthalpy = -535.335178 (-335927.893 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -535.335133 (-335927.865 kcal/mol, delta= 0.028)
- model DOS gas Enthalpy = -535.333987 (-335927.146 kcal/mol, delta= 0.747)
- original gas Entropy = 0.000150 ( 94.306 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000152 ( 95.187 cal/mol-k,delta= 0.881)
- model DOS gas Entropy = 0.000155 ( 96.970 cal/mol-k,delta= 2.664)
- original gas Free Energy = -535.379986 (-335956.011 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -535.380359 (-335956.245 kcal/mol, delta= -0.234)
- model DOS gas Free Energy = -535.380061 (-335956.058 kcal/mol, delta= -0.047)
- original sol Free Energy = -535.400847 (-335969.101 kcal/mol)
- unadjusted DOS sol Free Energy = -535.401221 (-335969.336 kcal/mol)
- model DOS sol Free Energy = -535.400922 (-335969.148 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.152441 kcal/mol ( 95.658 kcal/mol)
- model vibrational DOS enthalpy correction = 0.153932 kcal/mol ( 96.593 kcal/mol)
- vibrational DOS Entropy = 0.000039 ( 24.768 cal/mol-k)
- model vibrational DOS Entropy = 0.000043 ( 27.174 cal/mol-k)
- original gas Energy = -535.491416 (-336025.934 kcal/mol)
- original gas Enthalpy = -535.335178 (-335927.893 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -535.335200 (-335927.907 kcal/mol, delta= -0.014)
- model DOS gas Enthalpy = -535.333710 (-335926.972 kcal/mol, delta= 0.921)
- original gas Entropy = 0.000150 ( 94.306 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000153 ( 95.945 cal/mol-k,delta= 1.639)
- model DOS gas Entropy = 0.000157 ( 98.352 cal/mol-k,delta= 4.046)
- original gas Free Energy = -535.379986 (-335956.011 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -535.380787 (-335956.513 kcal/mol, delta= -0.503)
- model DOS gas Free Energy = -535.380440 (-335956.295 kcal/mol, delta= -0.285)
- original sol Free Energy = -535.400847 (-335969.101 kcal/mol)
- unadjusted DOS sol Free Energy = -535.401648 (-335969.604 kcal/mol)
- model DOS sol Free Energy = -535.401301 (-335969.386 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -33.070 1.284
2 -0.000 0.063
3 -0.000 0.321
4 -0.000 0.251
5 0.000 0.081
6 0.000 0.653
7 0.000 0.128
8 102.970 0.778
9 137.000 0.286
10 176.820 1.802
11 192.330 1.526
12 261.850 1.757
13 277.720 2.115
14 334.310 2.208
15 349.520 7.220
16 366.890 16.189
17 388.390 2.779
18 432.470 0.909
19 485.590 0.974
20 590.250 1.839
21 614.400 2.640
22 664.900 5.888
23 736.770 0.378
24 767.730 7.906
25 799.360 2.839
26 822.170 8.698
27 912.600 4.352
28 946.870 21.837
29 961.400 0.146
30 1028.780 0.337
31 1063.300 10.920
32 1121.290 20.587
33 1172.840 1.112
34 1185.400 3.725
35 1192.650 7.366
36 1211.460 15.896
37 1269.600 4.950
38 1308.600 78.143
39 1325.410 72.053
40 1378.630 1.533
41 1412.420 6.333
42 1456.010 14.202
43 1490.730 0.968
44 1498.650 0.974
45 1508.540 7.989
46 1550.610 20.889
47 1626.980 34.572
48 1639.700 10.584
49 1755.850 78.933
50 2891.730 21.431
51 3044.810 11.756
52 3117.330 9.710
53 3141.620 3.445
54 3151.370 0.507
55 3183.160 0.331
56 3211.830 1.796
57 3813.870 31.112
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = MWOOGOJBHIARFG-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
2654 -24.415 -19.691 -23.568 -5.577 -29.144 AB + CD --> AD + BC "4-Hydroxy-3-methoxybenzaldehyde + hydrogen gas --> 4-Hydroxybenzaldehyde + methanol"
2653 -24.415 -19.691 -23.568 -5.577 -29.144 AB + CD --> AD + BC "4-Hydroxy-3-methoxybenzaldehyde + hydrogen gas --> 4-Hydroxybenzaldehyde + methanol"
2652 -24.415 -19.691 -23.568 -5.577 -29.144 AB + CD --> AD + BC "4-Hydroxy-3-methoxybenzaldehyde + hydrogen gas --> 4-Hydroxybenzaldehyde + methanol"
2651 -24.415 -19.691 -23.568 -5.577 -29.144 AB + CD --> AD + BC "4-Hydroxy-3-methoxybenzaldehyde + hydrogen gas --> 4-Hydroxybenzaldehyde + methanol"
1613 -24.415 -19.691 -23.568 -5.577 -29.144 AB + CD --> AD + BC "4-Hydroxy-3-methoxybenzaldehyde + hydrogen gas --> 4-Hydroxybenzaldehyde + methanol"
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