Vamidothion_CONF3_gas

Title:	Vamidothion_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389906
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_CONF3_gas
S	0.744304	0.845343	-1.469743
S	-1.503283	-1.594207	-0.736990
P	-1.782116	-0.253884	0.848708
O	-3.233958	-0.715308	1.343980
O	-2.104352	1.188137	0.275073
O	4.227680	0.332587	0.151990
O	-0.705343	-0.254017	1.855486
N	2.233402	0.359601	1.203439
C	2.430282	1.363210	-1.015830
C	0.982890	-0.924227	-1.805736
C	0.307259	-1.814104	-0.779758
C	2.386766	2.861200	-0.728285
C	3.045313	0.615113	0.165918
C	2.717736	-0.275959	2.402664
C	-3.379711	-1.918857	2.086932
C	-2.921967	1.425513	-0.860566
H	3.087134	1.183728	-1.868368
H	2.053551	-1.139893	-1.826856
H	0.594640	-1.134548	-2.802407
H	0.710026	-1.660317	0.219082
H	0.456221	-2.863548	-1.040304
H	3.385293	3.214991	-0.473019
H	2.046229	3.415425	-1.602357
H	1.720928	3.090740	0.103303
H	1.245671	0.558146	1.145454
H	3.230638	-1.212236	2.180521
H	1.864649	-0.486783	3.041276
H	3.415654	0.363193	2.945773
H	-2.989659	-2.777535	1.536328
H	-2.871134	-1.850662	3.048665
H	-4.444522	-2.061507	2.253298
H	-2.941285	2.501617	-1.012488
H	-2.506784	0.950585	-1.750544
H	-3.941462	1.070762	-0.702539

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	1.821193
S1	C10	1.816918
S2	C11	1.824348
S2	P3	2.094911
P3	O5	1.585029
P3	O7	1.474124
P3	O4	1.601890
O4	C15	1.421883
O5	C16	1.419337
O6	C13	1.215733
N8	H25	1.009156
N8	C14	1.441061
N8	C13	1.341989
C9	C12	1.525959
C9	H17	1.091095
C9	C13	1.527888
C10	H18	1.092370
C10	H19	1.090104
C10	C11	1.516901
C11	H21	1.091516
C11	H20	1.087912
C12	H24	1.089756
C12	H22	1.089672
C12	H23	1.089556
C14	H26	1.090427
C14	H28	1.091133
C14	H27	1.086292
C15	H29	1.092077
C15	H30	1.090060
C15	H31	1.087129
C16	H33	1.090869
C16	H32	1.086947
C16	H34	1.090959

Total SCF energy

	Value	Units
Total Energy	-1809.31216635	Eh
Nuclear Repulsion	1730.68720703	Eh
Electronic Energy	-3539.99937338	Eh
One Electron Energy	-5933.86468836	Eh
Two Electron Energy	2393.86531498	Eh
Potential Energy	-3613.59939942	Eh
Kinetic Energy	1804.28723307	Eh
Virial Ratio	2.00278500
Dispersion correction	-0.017353689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.81021	-7.55255	-1.74234
y	1.39601	-1.94345	-0.54744
z	1.02397	-1.51241	-0.48845
μ [Debye]			4.80530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.31216635	Eh
Final Single Point Energy	-1809.32952004
Nuclear Repulsion	1730.68720703	Eh
Dispersion correction	-0.017353689	Eh

Report data

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