Vamidothion_CONF214_gas

Title:	Vamidothion_CONF214_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389908
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_CONF214_gas
S	1.370594	-0.050542	-1.604313
S	-1.802634	-1.456943	-0.984135
P	-1.838148	-0.107697	0.608225
O	-3.184547	-0.441588	1.393418
O	-2.320519	1.274718	-0.000138
O	3.671331	1.892316	0.072533
O	-0.598366	-0.134052	1.420024
N	1.675019	1.708317	1.134464
C	2.473611	-0.177313	-0.146964
C	0.849944	-1.767899	-1.807992
C	-0.176721	-2.266186	-0.806211
C	3.793975	-0.841397	-0.482771
C	2.681249	1.255118	0.362888
C	1.658637	3.024223	1.716172
C	-3.262213	-1.633118	2.163582
C	-1.526389	2.011631	-0.927719
H	1.939208	-0.746612	0.617849
H	1.724111	-2.422836	-1.778906
H	0.450988	-1.833480	-2.821601
H	0.167179	-2.156332	0.220400
H	-0.364730	-3.327992	-0.974872
H	4.424418	-0.907082	0.405101
H	3.643499	-1.856633	-0.850302
H	4.333899	-0.277101	-1.238765
H	0.897231	1.088203	1.328137
H	2.471731	3.614326	1.302927
H	1.779280	2.985638	2.800671
H	0.717195	3.531321	1.499392
H	-4.249850	-1.650272	2.616616
H	-3.147430	-2.517700	1.533016
H	-2.507362	-1.651946	2.950214
H	-1.387689	1.453210	-1.852934
H	-2.070372	2.929699	-1.133640
H	-0.545380	2.250059	-0.518170

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	1.806067
S1	C9	1.832098
S2	P3	2.087423
S2	C11	1.824863
P3	O5	1.585515
P3	O7	1.482151
P3	O4	1.593989
O4	C15	1.420890
O5	C16	1.426215
O6	C13	1.212679
N8	C13	1.346558
N8	C14	1.438840
N8	H25	1.013412
C9	C12	1.515630
C9	H17	1.092990
C9	C13	1.534575
C10	H18	1.092683
C10	H19	1.091270
C10	C11	1.518518
C11	H20	1.088240
C11	H21	1.091433
C12	H22	1.090912
C12	H23	1.090150
C12	H24	1.086957
C14	H28	1.091080
C14	H26	1.086331
C14	H27	1.091871
C15	H30	1.092371
C15	H31	1.090387
C15	H29	1.086720
C16	H32	1.089539
C16	H33	1.086816
C16	H34	1.089476

Total SCF energy

	Value	Units
Total Energy	-1809.31417436	Eh
Nuclear Repulsion	1727.33773568	Eh
Electronic Energy	-3536.65191005	Eh
One Electron Energy	-5926.98082384	Eh
Two Electron Energy	2390.32891379	Eh
Potential Energy	-3613.59583593	Eh
Kinetic Energy	1804.28166157	Eh
Virial Ratio	2.00278921
Dispersion correction	-0.017922416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.38777	-10.77026	-1.38250
y	-1.63152	0.20793	-1.42359
z	3.26998	-3.03738	0.23260
μ [Debye]			5.07852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.31417436	Eh
Final Single Point Energy	-1809.33209678
Nuclear Repulsion	1727.33773568	Eh
Dispersion correction	-0.017922416	Eh

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