Methiocarb_CONF2_gas

Title:	Methiocarb_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382161
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15NO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
Methiocarb_CONF2_gas
S	3.641602	-0.016723	0.066179
O	-2.215600	-0.069914	0.851443
O	-2.756389	0.295906	-1.322358
N	-4.342336	0.114805	0.300503
C	1.131099	1.097984	-0.090872
C	1.254653	-1.157530	0.817930
C	1.876987	-0.031127	0.269267
C	-0.246706	1.080848	0.082564
C	-0.126448	-1.149130	0.974001
C	-0.864512	-0.039910	0.606537
C	1.783553	2.324501	-0.657531
C	2.038669	-2.367393	1.235182
C	3.764614	-0.685878	-1.614880
C	-3.081800	0.129942	-0.179356
C	-5.493126	0.213813	-0.558289
H	-0.830562	1.948611	-0.192958
H	-0.632233	-2.011132	1.390821
H	1.045227	3.100913	-0.852273
H	2.533099	2.728834	0.021925
H	2.294419	2.112380	-1.597239
H	1.380258	-3.139471	1.631346
H	2.592913	-2.799512	0.401521
H	2.771847	-2.120580	2.002501
H	3.250392	-0.050015	-2.332967
H	3.356701	-1.693397	-1.671919
H	4.821726	-0.721848	-1.873837
H	-4.476864	-0.109004	1.270789
H	-5.891129	-0.763679	-0.839293
H	-5.224338	0.743867	-1.467761
H	-6.279492	0.776011	-0.057202

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.813521
S1	C7	1.776322
O2	C14	1.361173
O2	C10	1.373433
O3	C14	1.199954
N4	C14	1.348868
N4	H27	1.004810
N4	C15	1.439321
C5	C11	1.500381
C5	C7	1.400336
C5	C8	1.388784
C6	C12	1.500849
C6	C7	1.398969
C6	C9	1.389917
C8	H16	1.081579
C8	C10	1.382870
C9	H17	1.082869
C9	C10	1.382077
C11	H19	1.089479
C11	H20	1.090427
C11	H18	1.088974
C12	H23	1.089608
C12	H21	1.089291
C12	H22	1.090369
C13	H24	1.088299
C13	H25	1.088458
C13	H26	1.088962
C15	H30	1.088819
C15	H29	1.086436
C15	H28	1.092181

Total SCF energy

	Value	Units
Total Energy	-1031.69643968	Eh
Nuclear Repulsion	1096.97512581	Eh
Electronic Energy	-2128.67156548	Eh
One Electron Energy	-3589.60397616	Eh
Two Electron Energy	1460.93241067	Eh
Potential Energy	-2059.97596647	Eh
Kinetic Energy	1028.27952679	Eh
Virial Ratio	2.00332294
Dispersion correction	-0.011747624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.36737	-1.29651	-0.92913
y	-1.59888	1.31445	-0.28443
z	-4.24244	4.59408	0.35164
μ [Debye]			2.62660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.69643968	Eh
Final Single Point Energy	-1031.7081873
Nuclear Repulsion	1096.97512581	Eh
Dispersion correction	-0.011747624	Eh

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