Vamidothion_CONF194_water

Title:	Vamidothion_CONF194_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389877
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_CONF194_water
S	2.144327	-0.307103	1.672856
S	-1.417859	0.384258	-0.900754
P	-2.850263	-0.280474	0.449190
O	-2.826178	-1.870715	0.492009
O	-4.202015	0.004905	-0.346180
O	2.850736	0.280610	-1.669959
O	-2.716988	0.285434	1.811456
N	3.914604	1.775120	-0.367062
C	3.549556	-0.450274	0.507416
C	0.683533	-0.622333	0.635233
C	0.014460	0.668667	0.205708
C	3.747779	-1.862946	-0.006116
C	3.407503	0.565117	-0.610426
C	3.750093	2.879771	-1.282988
C	-2.868557	-2.685422	-0.684609
C	-4.710345	1.338329	-0.486861
H	4.400346	-0.176749	1.137010
H	0.006411	-1.220460	1.245558
H	0.961195	-1.233769	-0.222756
H	0.680658	1.289968	-0.390335
H	-0.311516	1.260520	1.058489
H	3.934179	-2.537590	0.827548
H	2.882848	-2.234043	-0.553955
H	4.610309	-1.909661	-0.673031
H	4.333277	1.956302	0.531127
H	4.176042	2.657140	-2.261169
H	4.268776	3.743654	-0.877506
H	2.699313	3.143483	-1.415756
H	-2.740116	-3.713972	-0.357976
H	-3.825508	-2.590642	-1.196454
H	-2.060682	-2.428682	-1.370967
H	-5.631496	1.263304	-1.058276
H	-4.926366	1.778818	0.485903
H	-4.007849	1.974602	-1.026011

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	1.819327
S1	C9	1.831234
S2	C11	1.832126
S2	P3	2.077498
P3	O7	1.481142
P3	O5	1.594142
P3	O4	1.591000
O4	C15	1.431773
O5	C16	1.433949
O6	C13	1.230262
N8	H25	1.007401
N8	C13	1.334348
N8	C14	1.444382
C9	H17	1.093183
C9	C12	1.516130
C9	C13	1.516828
C10	H19	1.089539
C10	H18	1.090297
C10	C11	1.516190
C11	H20	1.088624
C11	H21	1.088019
C12	H24	1.091291
C12	H23	1.089012
C12	H22	1.088524
C14	H27	1.086159
C14	H26	1.089879
C14	H28	1.091471
C15	H29	1.086785
C15	H30	1.089369
C15	H31	1.090718
C16	H34	1.090425
C16	H32	1.086583
C16	H33	1.089479

Solvation input


CPCM Dielectric	-0.05000799Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1809.33385769	Eh
Nuclear Repulsion	1629.40125288	Eh
Electronic Energy	-3438.73511057	Eh
One Electron Energy	-5732.40913228	Eh
Two Electron Energy	2293.67402171	Eh
Potential Energy	-3613.52498402	Eh
Kinetic Energy	1804.19112633	Eh
Virial Ratio	2.00285044
Dispersion correction	-0.015472797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.42286	-11.04712	1.37573
y	1.37310	-0.59913	0.77396
z	-6.78902	5.82610	-0.96292
μ [Debye]			4.69983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.33385769	Eh
Final Single Point Energy	-1809.34933048
CPCM Dielectric	-0.05000799	Eh
Nuclear Repulsion	1629.40125288	Eh
Dispersion correction	-0.015472797	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License