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
| EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
The id(s) for emsiles = C[C](C)C theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{-1} are: 45085
Use id=% instead of esmiles to print other entries.
mformula = C4H9
iupac = 2-methylpropane anion
PubChem = 6360
PubChem LCSS = 6360
cas = 75-28-5
kegg = D04623
synonyms = ISOBUTANE; 2-Methylpropane; Propane, 2-methyl-; 75-28-5; Trimethylmethane; 1,1-Dimethylethane; A 31 (hydrocarbon); Caswell No. 503A; iso-butane; R 600a; UNII-BXR49TP611; HSDB 608; EINECS 200-857-2; EPA Pesticide Chemical Code 097101; CHEBI:30363; NNPPMTNAJDCUHE-UHFFFAOYSA-N; dimethylethane; Methylpropane; isobutyl group; tert-Butane; t-butyl; i-Butane; R-600a; Isobutane (NF); PROPANE-1,1,1,2,3,3,3-D7,2-(METHYL-D3)- (6CI,7CI,8CI,9CI); H-tBu; ACMC-20anpr; iso-C4H10; 2-Methylpropane, 99%; AC1L1MCR; 2-Methylpropane, puriss.; AC1Q1NW9; E943b; (CH3)2CH-CH3; BXR49TP611; 2-Methylpropane, 99.995%; CHEMBL2106398; DTXSID1026401; CTK2H7894; ZINC8214586; MFCD00008926; AKOS015917447; ZINC256652644; UN 1969; KB-52718; OR020269; OR034743; OR079773; OR111211; OR237042; OR337483; LS-120832; TR-037672; FT-0627342; I0090; D04623; 15413-EP2277861A1; 15413-EP2280006A1; 15413-EP2281813A1; 15413-EP2305683A1; 15413-EP2311839A1; 15413-EP2314589A1; 15413-EP2316837A1; 15413-EP2374780A1; 15413-EP2374781A1; 15413-EP2380568A1; 217141-EP2371803A1; 217141-EP2377843A1; I14-9543; 4-(hydroxyamino)-N-(5-methyl-1,2-oxazol-3-yl)benzene-1-sulfonamide; 100494-20-0; 70357-15-2
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 = 45085
NWOutput = Link to NWChem Output (download)
Datafiles:
density.cube-593848-2018-1-3-13:37:1 (download)
homo-restricted.cube-593848-2018-1-3-13:37:1 (download)
lumo-restricted.cube-593848-2018-1-3-13:37:1 (download)
image_resset: api/image_reset/45085
Calculation performed by Eric Bylaska - arrow3.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 4400.300000 seconds (0 days 1 hours 13 minutes 20 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 45085
iupac = 2-methylpropane anion
mformula = C4H9
inchi = InChI=1S/C4H9/c1-4(2)3/h1-3H3
inchikey = IIVWHGMLFGNMOW-UHFFFAOYSA-N
esmiles = C[C](C)C theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{-1}
calculation_type = ov
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge,mult = -1 1
energy = -28.135515 Hartrees
enthalpy correct.= 0.121873 Hartrees
entropy = 67.863 cal/mol-K
solvation energy = 0.000 kcal/mol solvation_type = None
Sitkoff cavity dispersion = 2.046 kcal/mol
Honig cavity dispersion = 5.928 kcal/mol
ASA solvent accesible surface area = 237.127 Angstrom2
ASA solvent accesible volume = 210.133 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 1.47774
2 Stretch C1 H5 1.08799
3 Stretch C1 H6 1.10944
4 Stretch C1 H7 1.08853
5 Stretch C2 C3 1.47747
6 Stretch C2 C4 1.47791
7 Stretch C3 H8 1.08806
8 Stretch C3 H9 1.08882
9 Stretch C3 H10 1.10931
10 Stretch C4 H11 1.08857
11 Stretch C4 H12 1.10897
12 Stretch C4 H13 1.08815
13 Bend C2 C1 H5 112.21155
14 Bend C2 C1 H6 113.09166
15 Bend C2 C1 H7 112.19232
16 Bend H5 C1 H6 105.55515
17 Bend H5 C1 H7 107.81601
18 Bend H6 C1 H7 105.47705
19 Bend C1 C2 C3 116.72983
20 Bend C1 C2 C4 116.63487
21 Bend C3 C2 C4 116.59711
22 Bend C2 C3 H8 112.20291
23 Bend C2 C3 H9 112.25548
24 Bend C2 C3 H10 113.10187
25 Bend H8 C3 H9 107.79589
26 Bend H8 C3 H10 105.54077
27 Bend H9 C3 H10 105.43971
28 Bend C2 C4 H11 112.25269
29 Bend C2 C4 H12 113.11020
30 Bend C2 C4 H13 112.12955
31 Bend H11 C4 H12 105.50000
32 Bend H11 C4 H13 107.82939
33 Bend H12 C4 H13 105.52269
34 Dihedral C1 C2 C3 H8 -46.02113
35 Dihedral C1 C2 C3 H9 -167.60185
36 Dihedral C1 C2 C3 H10 73.23518
37 Dihedral C1 C2 C4 H11 47.57058
38 Dihedral C1 C2 C4 H12 -71.67448
39 Dihedral C1 C2 C4 H13 169.13935
40 Dihedral C3 C2 C1 H5 46.78056
41 Dihedral C3 C2 C1 H6 -72.49338
42 Dihedral C3 C2 C1 H7 168.34771
43 Dihedral C3 C2 C4 H11 -167.95623
44 Dihedral C3 C2 C4 H12 72.79872
45 Dihedral C3 C2 C4 H13 -46.38746
46 Dihedral C4 C2 C1 H5 -168.79387
47 Dihedral C4 C2 C1 H6 71.93219
48 Dihedral C4 C2 C1 H7 -47.22673
49 Dihedral C4 C2 C3 H8 169.53977
50 Dihedral C4 C2 C3 H9 47.95905
51 Dihedral C4 C2 C3 H10 -71.20392
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 45085
iupac = 2-methylpropane anion
mformula = C4H9
InChI = InChI=1S/C4H9/c1-4(2)3/h1-3H3
smiles = C[C](C)C
esmiles = C[C](C)C theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{-1}
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge = -1
mult = 1
solvation_type = None
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
--- -- --- 1.98 eV
--- -- ---
----------
HOMO= 0.45 eV **** **** LUMO= 0.37 eV
++++ ++++
++++++++++
++++ ++++
+++ ++ +++
++++++++++
++++ ++++
-16.25 eV ++++++++++
spin eig occ ---------------------------- restricted 0.45 2.00 restricted -4.82 2.00 restricted -4.82 2.00 restricted -5.61 2.00 restricted -5.95 2.00 restricted -5.97 2.00 restricted -7.29 2.00 restricted -7.44 2.00 restricted -7.45 2.00 restricted -9.57 2.00 restricted -13.63 2.00 restricted -13.64 2.00 restricted -16.25 2.00 restricted 1.98 0.00 restricted 1.96 0.00 restricted 1.84 0.00 restricted 1.68 0.00 restricted 1.68 0.00 restricted 1.43 0.00 restricted 1.36 0.00 restricted 0.37 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 39 Total number of negative frequencies = 0 Number of lowest frequencies = 4 (frequency threshold = 500 ) Exact dos norm = 33.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 33.00 4.00 33.00 50.00 33.00 4.00 33.00 100.00 33.00 4.00 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 = 72.948 kcal/mol ( 0.116250) vibrational contribution to enthalpy correction = 74.107 kcal/mol ( 0.118097) vibrational contribution to Entropy = 5.375 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 = 0.118098 kcal/mol ( 74.108 kcal/mol)
- model vibrational DOS enthalpy correction = 0.118093 kcal/mol ( 74.105 kcal/mol)
- vibrational DOS Entropy = 0.000009 ( 5.379 cal/mol-k)
- model vibrational DOS Entropy = 0.000009 ( 5.375 cal/mol-k)
- original gas Energy = -28.135515 (-17655.302 kcal/mol)
- original gas Enthalpy = -28.013642 (-17578.825 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -28.013641 (-17578.825 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -28.013646 (-17578.828 kcal/mol, delta= -0.003)
- original gas Entropy = 0.000108 ( 67.863 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000108 ( 67.867 cal/mol-k,delta= 0.004)
- model DOS gas Entropy = 0.000108 ( 67.864 cal/mol-k,delta= 0.001)
- original gas Free Energy = -28.045885 (-17599.059 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -28.045886 (-17599.059 kcal/mol, delta= -0.001)
- model DOS gas Free Energy = -28.045890 (-17599.061 kcal/mol, delta= -0.003)
- original sol Free Energy = -28.045885 (-17599.059 kcal/mol)
- unadjusted DOS sol Free Energy = -28.045886 (-17599.059 kcal/mol)
- model DOS sol Free Energy = -28.045890 (-17599.061 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.118121 kcal/mol ( 74.122 kcal/mol)
- model vibrational DOS enthalpy correction = 0.118121 kcal/mol ( 74.122 kcal/mol)
- vibrational DOS Entropy = 0.000009 ( 5.477 cal/mol-k)
- model vibrational DOS Entropy = 0.000009 ( 5.477 cal/mol-k)
- original gas Energy = -28.135515 (-17655.302 kcal/mol)
- original gas Enthalpy = -28.013642 (-17578.825 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -28.013618 (-17578.811 kcal/mol, delta= 0.015)
- model DOS gas Enthalpy = -28.013618 (-17578.811 kcal/mol, delta= 0.015)
- original gas Entropy = 0.000108 ( 67.863 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000108 ( 67.965 cal/mol-k,delta= 0.102)
- model DOS gas Entropy = 0.000108 ( 67.965 cal/mol-k,delta= 0.102)
- original gas Free Energy = -28.045885 (-17599.059 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -28.045911 (-17599.074 kcal/mol, delta= -0.016)
- model DOS gas Free Energy = -28.045911 (-17599.074 kcal/mol, delta= -0.016)
- original sol Free Energy = -28.045885 (-17599.059 kcal/mol)
- unadjusted DOS sol Free Energy = -28.045911 (-17599.074 kcal/mol)
- model DOS sol Free Energy = -28.045911 (-17599.074 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.118191 kcal/mol ( 74.166 kcal/mol)
- model vibrational DOS enthalpy correction = 0.118192 kcal/mol ( 74.166 kcal/mol)
- vibrational DOS Entropy = 0.000009 ( 5.807 cal/mol-k)
- model vibrational DOS Entropy = 0.000009 ( 5.807 cal/mol-k)
- original gas Energy = -28.135515 (-17655.302 kcal/mol)
- original gas Enthalpy = -28.013642 (-17578.825 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -28.013548 (-17578.766 kcal/mol, delta= 0.059)
- model DOS gas Enthalpy = -28.013547 (-17578.766 kcal/mol, delta= 0.059)
- original gas Entropy = 0.000108 ( 67.863 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000109 ( 68.295 cal/mol-k,delta= 0.432)
- model DOS gas Entropy = 0.000109 ( 68.295 cal/mol-k,delta= 0.432)
- original gas Free Energy = -28.045885 (-17599.059 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -28.045997 (-17599.129 kcal/mol, delta= -0.070)
- model DOS gas Free Energy = -28.045997 (-17599.128 kcal/mol, delta= -0.070)
- original sol Free Energy = -28.045885 (-17599.059 kcal/mol)
- unadjusted DOS sol Free Energy = -28.045997 (-17599.129 kcal/mol)
- model DOS sol Free Energy = -28.045997 (-17599.128 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.230
2 -0.000 0.449
3 -0.000 0.253
4 -0.000 0.344
5 0.000 1.776
6 0.000 0.225
7 375.570 0.700
8 419.810 1.664
9 459.560 10.458
10 487.560 1.137
11 530.680 1.845
12 638.700 0.183
13 765.870 9.386
14 950.400 0.782
15 984.740 1.146
16 991.880 0.575
17 1024.050 2.665
18 1042.510 1.532
19 1093.770 11.804
20 1244.360 0.737
21 1265.610 0.217
22 1320.480 0.793
23 1332.740 0.178
24 1361.330 0.612
25 1430.710 4.110
26 1441.150 2.020
27 1454.270 3.611
28 1461.620 5.928
29 1468.180 1.783
30 1476.110 1.015
31 2737.570 36.045
32 2748.250 26.069
33 2760.920 103.532
34 2928.210 48.623
35 2938.100 23.430
36 2942.460 20.363
37 2976.100 15.696
38 2996.780 27.704
39 3002.170 20.382
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = IIVWHGMLFGNMOW-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
20409 431.106 426.557 417.619 -152.976 264.643 AB --> A + B "ClC(C)(C)C --> C[C](C)C ^{-1} + [Cl] ^{1}"
20408 431.106 426.557 417.619 -152.976 264.643 AB --> A + B "ClC(C)(C)C --> C[C](C)C ^{-1} + [Cl] ^{1}"
5997 431.104 426.548 417.695 -152.936 264.759 AB --> A + B "ClC(C)(C)C --> C[C](C)C ^{-1} + [Cl] ^{1}"
5996 431.104 426.548 417.695 -152.936 264.759 AB --> A + B "ClC(C)(C)C --> C[C](C)C ^{-1} + [Cl] ^{1}"
All requests to Arrows were successful.
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.