Vamidothion_CONF9_gas

Title:	Vamidothion_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389897
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_CONF9_gas
S	1.305654	-1.678916	-0.398531
S	-1.671916	-0.299167	-1.465430
P	-1.729639	0.177176	0.565895
O	-1.527635	-1.130195	1.437560
O	-3.294313	0.444406	0.772794
O	3.761136	0.543028	-0.462785
O	-0.820825	1.273805	0.959639
N	2.098313	1.837881	0.344066
C	2.032645	-0.521071	0.825740
C	1.069286	-0.746631	-1.924967
C	-0.020727	0.310170	-1.939080
C	3.023700	-1.319518	1.659105
C	2.725532	0.659184	0.161108
C	2.606173	3.056500	-0.231580
C	-2.027072	-2.408287	1.067877
C	-3.885738	1.632550	0.260638
H	1.223473	-0.171366	1.465429
H	0.839666	-1.522059	-2.658409
H	2.013573	-0.294187	-2.234046
H	-0.142430	0.687124	-2.956371
H	0.228810	1.161727	-1.312113
H	2.544539	-2.193617	2.100607
H	3.861335	-1.651746	1.050225
H	3.407074	-0.706785	2.476295
H	1.180360	1.838456	0.766654
H	2.041327	3.895181	0.168302
H	2.520630	3.070915	-1.320798
H	3.656522	3.196144	0.018851
H	-1.558145	-2.752300	0.146451
H	-1.767036	-3.088532	1.874682
H	-3.111737	-2.396922	0.950953
H	-4.951356	1.570864	0.466790
H	-3.476414	2.517350	0.748430
H	-3.738200	1.718366	-0.817979

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	C10	1.804171
S1	C9	1.835200
S2	C11	1.822652
S2	P3	2.087227
P3	O4	1.584243
P3	O5	1.600757
P3	O7	1.477692
O4	C15	1.421134
O5	C16	1.422594
O6	C13	1.214582
N8	C13	1.347666
N8	H25	1.010554
N8	C14	1.440251
C9	H17	1.089153
C9	C12	1.521251
C9	C13	1.521457
C10	H19	1.091748
C10	C11	1.518274
C10	H18	1.091765
C11	H20	1.091690
C11	H21	1.086511
C12	H24	1.090971
C12	H22	1.090215
C12	H23	1.087540
C14	H28	1.088783
C14	H27	1.092667
C14	H26	1.087356
C15	H31	1.091008
C15	H30	1.086870
C15	H29	1.089616
C16	H32	1.087127
C16	H34	1.092038
C16	H33	1.090118

Total SCF energy

	Value	Units
Total Energy	-1809.31238390	Eh
Nuclear Repulsion	1748.83615553	Eh
Electronic Energy	-3558.14853943	Eh
One Electron Energy	-5970.29451839	Eh
Two Electron Energy	2412.14597896	Eh
Potential Energy	-3613.60213710	Eh
Kinetic Energy	1804.28975320	Eh
Virial Ratio	2.00278372
Dispersion correction	-0.018318557	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.73121	-7.53042	-1.79921
y	4.57024	-4.23948	0.33076
z	0.16646	-0.45480	-0.28833
μ [Debye]			4.70726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.3123839	Eh
Final Single Point Energy	-1809.33070245
Nuclear Repulsion	1748.83615553	Eh
Dispersion correction	-0.018318557	Eh

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