Vamidothion_CONF67_gas

Title:	Vamidothion_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389899
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H18NO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Vamidothion_CONF67_gas
S	1.153621	-1.478877	0.192124
S	-1.544301	-0.382730	-1.732604
P	-1.970093	0.129052	0.237287
O	-2.030672	-1.260043	1.009119
O	-3.533038	0.466776	0.141800
O	3.966780	1.126968	0.089079
O	-1.134378	1.199545	0.827330
N	1.859653	1.484569	0.796723
C	2.733126	-0.796418	0.803091
C	1.185841	-0.996557	-1.559994
C	0.204734	0.106877	-1.911216
C	3.924727	-1.615774	0.340200
C	2.911898	0.698580	0.512994
C	1.918249	2.912025	0.605113
C	-1.767229	-1.311167	2.408007
C	-3.943369	1.724769	-0.380254
H	2.631078	-0.902313	1.888997
H	0.975008	-1.887686	-2.151110
H	2.197424	-0.674880	-1.818612
H	0.303704	0.357712	-2.969203
H	0.387551	1.014853	-1.341350
H	3.792371	-2.657924	0.624852
H	4.050797	-1.573125	-0.741316
H	4.846436	-1.246197	0.786634
H	0.963016	1.084053	1.035256
H	0.922027	3.315511	0.765298
H	2.243676	3.171922	-0.402844
H	2.605451	3.386677	1.306877
H	-2.451442	-0.678543	2.975085
H	-1.910183	-2.345119	2.710317
H	-0.740925	-1.014599	2.623050
H	-3.599690	1.859728	-1.408128
H	-5.030392	1.731614	-0.369378
H	-3.572371	2.548352	0.230224

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	C9	1.825888
S1	C10	1.817578
S2	C11	1.825032
S2	P3	2.079349
P3	O4	1.590277
P3	O5	1.601865
P3	O7	1.480718
O4	C15	1.424396
O5	C16	1.422483
O6	C13	1.214906
N8	H25	1.010579
N8	C13	1.343689
N8	C14	1.441450
C9	C13	1.533341
C9	C12	1.518396
C9	H17	1.095819
C10	H18	1.089945
C10	H19	1.092547
C10	C11	1.517727
C11	H20	1.091810
C11	H21	1.087469
C12	H22	1.088403
C12	H24	1.088778
C12	H23	1.089674
C14	H28	1.090878
C14	H27	1.090608
C14	H26	1.086701
C15	H30	1.086685
C15	H31	1.089723
C15	H29	1.090843
C16	H32	1.092179
C16	H33	1.087099
C16	H34	1.090235

Total SCF energy

	Value	Units
Total Energy	-1809.31119078	Eh
Nuclear Repulsion	1732.39053512	Eh
Electronic Energy	-3541.70172590	Eh
One Electron Energy	-5937.37226183	Eh
Two Electron Energy	2395.67053593	Eh
Potential Energy	-3613.59457840	Eh
Kinetic Energy	1804.28338762	Eh
Virial Ratio	2.00278659
Dispersion correction	-0.017673552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.62308	-10.81133	-1.18825
y	4.90573	-4.92757	-0.02184
z	2.50107	-2.46165	0.03941
μ [Debye]			3.02246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.31119078	Eh
Final Single Point Energy	-1809.32886433
Nuclear Repulsion	1732.39053512	Eh
Dispersion correction	-0.017673552	Eh

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