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(N(=O)=O)[C@@H](C(=C[CH]1)N(O)[O])O theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0} are: 60798
Use id=% instead of esmiles to print other entries.
mformula = C7H8N2O6
iupac = COC1=C(N(=O)=O)[C@@H](C(=C[CH]1)N(O)[O])O
Search Links to Other Online Resources (may not be available):
- Google Structure Search
- EPA CompTox Database
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- OECD eChemPortal
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+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 60798
NWOutput = Link to NWChem Output (download)
Datafiles:
density.cube-546598-2021-5-3-23:37:2 (download)
homo-restricted.cube-546598-2021-5-3-23:37:2 (download)
lumo-restricted.cube-546598-2021-5-3-23:37:2 (download)
image_resset: api/image_reset/60798
Calculation performed by Eric Bylaska - arrow3.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 23078.500000 seconds (0 days 6 hours 24 minutes 38 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 60798
iupac = COC1=C(N(=O)=O)[C@@H](C(=C[CH]1)N(O)[O])O
mformula = C7H8N2O6
inchi = InChI=1S/C7H8N2O6/c1-15-5-3-2-4(8(11)12)7(10)6(5)9(13)14/h2-3,7,10-11H,1H3/t7-/m1/s1
inchikey = IAIPRBWVFOBJEU-SSDOTTSWSA-N
esmiles = COC1=C(N(=O)=O)[C@@H](C(=C[CH]1)N(O)[O])O theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0}
calculation_type = ov
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge,mult = 0 1
energy = -160.163796 Hartrees
enthalpy correct.= 0.175886 Hartrees
entropy = 104.782 cal/mol-K
solvation energy = 0.000 kcal/mol solvation_type = None
Sitkoff cavity dispersion = 2.738 kcal/mol
Honig cavity dispersion = 9.392 kcal/mol
ASA solvent accesible surface area = 375.661 Angstrom2
ASA solvent accesible volume = 353.417 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 23
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 O2 1.42735
2 Stretch C1 H16 1.07729
3 Stretch C1 H17 1.08251
4 Stretch C1 H18 1.08290
5 Stretch O2 C3 1.33610
6 Stretch C3 C4 1.37392
7 Stretch C3 C15 1.43292
8 Stretch C4 N5 1.44340
9 Stretch C4 C8 1.48350
10 Stretch N5 O6 1.23076
11 Stretch N5 O7 1.23843
12 Stretch C8 O9 1.47551
13 Stretch C8 C10 1.49131
14 Stretch C8 H19 1.08391
15 Stretch O9 H20 0.95231
16 Stretch C10 N11 1.34616
17 Stretch C10 C14 1.40208
18 Stretch N11 O12 1.21788
19 Stretch N11 O13 1.40017
20 Stretch O13 H21 0.98469
21 Stretch C14 C15 1.35291
22 Stretch C14 H22 1.07236
23 Stretch C15 H23 1.06937
24 Bend O2 C1 H16 104.76846
25 Bend O2 C1 H17 111.52941
26 Bend O2 C1 H18 111.31460
27 Bend H16 C1 H17 109.55695
28 Bend H16 C1 H18 109.25485
29 Bend H17 C1 H18 110.25424
30 Bend C1 O2 C3 120.12559
31 Bend O2 C3 C4 119.53612
32 Bend O2 C3 C15 120.79642
33 Bend C4 C3 C15 119.61856
34 Bend C3 C4 N5 122.27026
35 Bend C3 C4 C8 123.11884
36 Bend N5 C4 C8 114.39615
37 Bend C4 N5 O6 119.03453
38 Bend C4 N5 O7 116.68172
39 Bend O6 N5 O7 124.28333
40 Bend C4 C8 O9 111.75910
41 Bend C4 C8 C10 112.58913
42 Bend C4 C8 H19 109.38730
43 Bend O9 C8 C10 110.24140
44 Bend O9 C8 H19 101.20899
45 Bend C10 C8 H19 111.09968
46 Bend C8 O9 H20 107.63102
47 Bend C8 C10 N11 118.94345
48 Bend C8 C10 C14 122.24300
49 Bend N11 C10 C14 118.75980
50 Bend C10 N11 O12 127.71996
51 Bend C10 N11 O13 116.73708
52 Bend O12 N11 O13 115.53948
53 Bend N11 O13 H21 104.15709
54 Bend C10 C14 C15 120.82717
55 Bend C10 C14 H22 118.21298
56 Bend C15 C14 H22 120.94232
57 Bend C3 C15 C14 121.39106
58 Bend C3 C15 H23 119.25531
59 Bend C14 C15 H23 119.35350
60 Dihedral C1 O2 C3 C4 -174.90551
61 Dihedral C1 O2 C3 C15 2.54155
62 Dihedral O2 C3 C4 N5 4.96409
63 Dihedral O2 C3 C4 C8 179.33876
64 Dihedral O2 C3 C15 C14 -175.63939
65 Dihedral O2 C3 C15 H23 4.22657
66 Dihedral C3 O2 C1 H16 178.08079
67 Dihedral C3 O2 C1 H17 59.64687
68 Dihedral C3 O2 C1 H18 -63.95390
69 Dihedral C3 C4 N5 O6 -30.54072
70 Dihedral C3 C4 N5 O7 149.68664
71 Dihedral C3 C4 C8 O9 119.87425
72 Dihedral C3 C4 C8 C10 -4.84318
73 Dihedral C3 C4 C8 H19 -128.88156
74 Dihedral C3 C15 C14 C10 -1.88393
75 Dihedral C3 C15 C14 H22 179.66615
76 Dihedral C4 C3 C15 C14 1.80557
77 Dihedral C4 C3 C15 H23 -178.32846
78 Dihedral C4 C8 O9 H20 -57.27366
79 Dihedral C4 C8 C10 N11 -177.96135
80 Dihedral C4 C8 C10 C14 4.73933
81 Dihedral N5 C4 C3 C15 -172.51335
82 Dihedral N5 C4 C8 O9 -65.34736
83 Dihedral N5 C4 C8 C10 169.93522
84 Dihedral N5 C4 C8 H19 45.89684
85 Dihedral O6 N5 C4 C8 154.63135
86 Dihedral O7 N5 C4 C8 -25.14130
87 Dihedral C8 C4 C3 C15 1.86132
88 Dihedral C8 C10 N11 O12 173.55439
89 Dihedral C8 C10 N11 O13 -7.15800
90 Dihedral C8 C10 C14 C15 -1.64670
91 Dihedral C8 C10 C14 H22 176.84458
92 Dihedral O9 C8 C10 N11 56.49321
93 Dihedral O9 C8 C10 C14 -120.80612
94 Dihedral C10 C8 O9 H20 68.74119
95 Dihedral C10 N11 O13 H21 -26.10561
96 Dihedral C10 C14 C15 H23 178.25023
97 Dihedral N11 C10 C8 H19 -54.87487
98 Dihedral N11 C10 C14 C15 -178.95080
99 Dihedral N11 C10 C14 H22 -0.45951
100 Dihedral O12 N11 C10 C14 -9.05117
101 Dihedral O12 N11 O13 H21 153.26986
102 Dihedral O13 N11 C10 C14 170.23644
103 Dihedral C14 C10 C8 H19 127.82581
104 Dihedral H19 C8 O9 H20 -173.59889
105 Dihedral H22 C14 C15 H23 -0.19969
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 60798
iupac = COC1=C(N(=O)=O)[C@@H](C(=C[CH]1)N(O)[O])O
mformula = C7H8N2O6
InChI = InChI=1S/C7H8N2O6/c1-15-5-3-2-4(8(11)12)7(10)6(5)9(13)14/h2-3,7,10-11H,1H3/t7-/m1/s1
smiles = COC1=C(N(=O)=O)[C@@H](C(=C[CH]1)N(O)[O])O
esmiles = COC1=C(N(=O)=O)[C@@H](C(=C[CH]1)N(O)[O])O theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0}
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge = 0
mult = 1
solvation_type = None
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
--- -- --- -0.18 eV
---- ----
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---------- LUMO= -3.93 eV
HOMO= -5.86 eV ++++++++++
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-30.86 eV ++++++++++
spin eig occ ---------------------------- restricted -5.86 2.00 restricted -6.35 2.00 restricted -6.78 2.00 restricted -6.97 2.00 restricted -7.29 2.00 restricted -7.68 2.00 restricted -8.06 2.00 restricted -8.50 2.00 restricted -8.78 2.00 restricted -8.84 2.00 restricted -9.39 2.00 restricted -9.98 2.00 restricted -10.51 2.00 restricted -10.83 2.00 restricted -11.22 2.00 restricted -11.46 2.00 restricted -11.91 2.00 restricted -12.19 2.00 restricted -12.39 2.00 restricted -12.66 2.00 restricted -12.87 2.00 restricted -13.04 2.00 restricted -13.44 2.00 restricted -13.60 2.00 restricted -13.78 2.00 restricted -14.29 2.00 restricted -14.51 2.00 restricted -16.02 2.00 restricted -16.45 2.00 restricted -17.61 2.00 restricted -18.14 2.00 restricted -19.18 2.00 restricted -20.30 2.00 restricted -21.46 2.00 restricted -22.76 2.00 restricted -26.02 2.00 restricted -26.53 2.00 restricted -27.15 2.00 restricted -27.93 2.00 restricted -30.54 2.00 restricted -30.86 2.00 restricted -0.18 0.00 restricted -0.25 0.00 restricted -0.42 0.00 restricted -0.81 0.00 restricted -1.04 0.00 restricted -1.20 0.00 restricted -2.74 0.00 restricted -3.93 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 69 Total number of negative frequencies = 1 - w_negative = -57.8 cm-1 Number of lowest frequencies = 14 (frequency threshold = 500 ) Exact dos norm = 63.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 62.00 14.00 63.00 50.00 61.96 13.96 63.00 100.00 61.60 13.60 63.00 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 = 102.486 kcal/mol ( 0.163322) vibrational contribution to enthalpy correction = 108.001 kcal/mol ( 0.172111) vibrational contribution to Entropy = 30.722 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 = 0.172115 kcal/mol ( 108.004 kcal/mol)
- model vibrational DOS enthalpy correction = 0.173211 kcal/mol ( 108.691 kcal/mol)
- vibrational DOS Entropy = 0.000049 ( 30.765 cal/mol-k)
- model vibrational DOS Entropy = 0.000052 ( 32.515 cal/mol-k)
- original gas Energy = -160.163796 (-100504.299 kcal/mol)
- original gas Enthalpy = -159.987910 (-100393.929 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -159.987907 (-100393.926 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -159.986811 (-100393.239 kcal/mol, delta= 0.690)
- original gas Entropy = 0.000167 ( 104.782 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000167 ( 104.825 cal/mol-k,delta= 0.043)
- model DOS gas Entropy = 0.000170 ( 106.575 cal/mol-k,delta= 1.793)
- original gas Free Energy = -160.037696 (-100425.169 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -160.037712 (-100425.180 kcal/mol, delta= -0.011)
- model DOS gas Free Energy = -160.037448 (-100425.014 kcal/mol, delta= 0.155)
- original sol Free Energy = -160.037696 (-100425.169 kcal/mol)
- unadjusted DOS sol Free Energy = -160.037712 (-100425.180 kcal/mol)
- model DOS sol Free Energy = -160.037448 (-100425.014 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.172163 kcal/mol ( 108.034 kcal/mol)
- model vibrational DOS enthalpy correction = 0.173317 kcal/mol ( 108.758 kcal/mol)
- vibrational DOS Entropy = 0.000051 ( 31.831 cal/mol-k)
- model vibrational DOS Entropy = 0.000054 ( 33.743 cal/mol-k)
- original gas Energy = -160.163796 (-100504.299 kcal/mol)
- original gas Enthalpy = -159.987910 (-100393.929 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -159.987858 (-100393.896 kcal/mol, delta= 0.033)
- model DOS gas Enthalpy = -159.986704 (-100393.172 kcal/mol, delta= 0.757)
- original gas Entropy = 0.000167 ( 104.782 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000169 ( 105.891 cal/mol-k,delta= 1.109)
- model DOS gas Entropy = 0.000172 ( 107.803 cal/mol-k,delta= 3.021)
- original gas Free Energy = -160.037696 (-100425.169 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -160.038170 (-100425.467 kcal/mol, delta= -0.298)
- model DOS gas Free Energy = -160.037925 (-100425.313 kcal/mol, delta= -0.144)
- original sol Free Energy = -160.037696 (-100425.169 kcal/mol)
- unadjusted DOS sol Free Energy = -160.038170 (-100425.467 kcal/mol)
- model DOS sol Free Energy = -160.037925 (-100425.313 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.172099 kcal/mol ( 107.994 kcal/mol)
- model vibrational DOS enthalpy correction = 0.173676 kcal/mol ( 108.983 kcal/mol)
- vibrational DOS Entropy = 0.000052 ( 32.787 cal/mol-k)
- model vibrational DOS Entropy = 0.000057 ( 35.490 cal/mol-k)
- original gas Energy = -160.163796 (-100504.299 kcal/mol)
- original gas Enthalpy = -159.987910 (-100393.929 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -159.987923 (-100393.936 kcal/mol, delta= -0.008)
- model DOS gas Enthalpy = -159.986345 (-100392.947 kcal/mol, delta= 0.982)
- original gas Entropy = 0.000167 ( 104.782 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000170 ( 106.846 cal/mol-k,delta= 2.064)
- model DOS gas Entropy = 0.000175 ( 109.549 cal/mol-k,delta= 4.767)
- original gas Free Energy = -160.037696 (-100425.169 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -160.038689 (-100425.793 kcal/mol, delta= -0.623)
- model DOS gas Free Energy = -160.038396 (-100425.609 kcal/mol, delta= -0.439)
- original sol Free Energy = -160.037696 (-100425.169 kcal/mol)
- unadjusted DOS sol Free Energy = -160.038689 (-100425.793 kcal/mol)
- model DOS sol Free Energy = -160.038396 (-100425.609 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -57.790 0.219
2 -0.000 0.610
3 0.000 1.108
4 0.000 0.230
5 0.000 0.312
6 0.000 0.201
7 0.000 0.373
8 87.930 0.888
9 135.160 0.665
10 162.110 1.057
11 187.380 0.210
12 191.630 0.077
13 238.840 0.421
14 264.100 0.275
15 283.780 0.881
16 332.750 2.966
17 357.760 0.350
18 374.220 0.613
19 399.340 0.198
20 430.610 2.215
21 452.090 15.421
22 512.810 0.328
23 532.340 0.726
24 539.260 0.539
25 585.630 0.544
26 632.930 0.749
27 646.030 3.210
28 670.100 4.604
29 690.930 0.942
30 726.680 0.051
31 728.100 1.784
32 772.590 3.830
33 793.940 3.209
34 840.540 13.399
35 856.160 1.267
36 869.590 21.388
37 881.200 18.089
38 982.820 23.433
39 987.360 6.863
40 994.900 1.726
41 1068.640 3.515
42 1152.160 16.760
43 1199.210 12.559
44 1209.510 0.492
45 1217.820 4.137
46 1231.640 13.740
47 1252.960 12.372
48 1264.680 8.200
49 1310.100 68.665
50 1333.830 30.297
51 1349.020 6.543
52 1383.790 5.451
53 1434.460 5.613
54 1463.340 16.009
55 1469.460 49.466
56 1484.030 2.212
57 1489.310 27.553
58 1506.380 2.618
59 1552.910 18.062
60 1617.950 127.218
61 1633.970 33.000
62 2939.170 3.253
63 3005.360 1.338
64 3030.110 69.493
65 3070.800 1.750
66 3092.490 0.230
67 3117.750 2.315
68 3156.830 1.387
69 3545.000 9.784
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = IAIPRBWVFOBJEU-SSDOTTSWSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
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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
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reaction: ... :reaction
...
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method: ... :method
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printeig: :printeig
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printjobinfo: :printjobinfo
printnwout: :printnwout
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