Disulfoton_CONF28_water

Title:	Disulfoton_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384500
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Disulfoton_CONF28_water
S	0.497848	-1.671806	-0.950319
S	-3.749649	-0.481665	-0.432171
S	0.542215	0.351822	1.804601
P	1.243897	-0.000814	0.040993
O	2.825727	-0.236661	-0.058993
O	1.021256	1.153898	-1.044971
C	-1.249179	-1.645729	-0.409938
C	-2.069701	-0.576864	-1.105073
C	3.597603	-0.818586	1.011496
C	1.235474	2.546707	-0.728583
C	-3.438774	0.425673	1.114142
C	3.394580	-2.307953	1.139185
C	0.430334	3.378614	-1.691901
C	-3.090528	1.887412	0.914958
H	-1.256747	-1.537416	0.674650
H	-1.626537	-2.640942	-0.646894
H	-2.167559	-0.803699	-2.167159
H	-1.602688	0.404895	-1.034442
H	4.631838	-0.588325	0.761991
H	3.356556	-0.309924	1.946866
H	0.926935	2.742655	0.300056
H	2.301700	2.762680	-0.812108
H	-4.361475	0.327190	1.688342
H	-2.661754	-0.086200	1.684336
H	3.604669	-2.825634	0.203318
H	4.082505	-2.689813	1.894140
H	2.383012	-2.559566	1.457705
H	0.720753	3.194424	-2.726301
H	-0.637931	3.185583	-1.587184
H	0.602097	4.433924	-1.480524
H	-2.176553	2.016235	0.333560
H	-3.894378	2.420742	0.408067
H	-2.925306	2.365407	1.882120

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	P4	2.081226
S1	C7	1.828878
S2	C8	1.812205
S2	C11	1.819612
S3	P4	1.930550
P4	O6	1.600702
P4	O5	1.602438
O5	C9	1.442351
O6	C10	1.444267
C7	H15	1.090009
C7	C8	1.516226
C7	H16	1.090411
C8	H18	1.089468
C8	H17	1.090439
C9	C12	1.508555
C9	H19	1.088538
C9	H20	1.091677
C10	H22	1.091081
C10	H21	1.091646
C10	C13	1.506088
C11	C14	1.515794
C11	H24	1.091281
C11	H23	1.091229
C12	H26	1.090420
C12	H27	1.089970
C12	H25	1.089944
C13	H29	1.090604
C13	H28	1.090070
C13	H30	1.089891
C14	H32	1.089750
C14	H33	1.091412
C14	H31	1.090857

Solvation input


CPCM Dielectric	-0.01737783Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2002.87382234	Eh
Nuclear Repulsion	1557.24327637	Eh
Electronic Energy	-3560.11709872	Eh
One Electron Energy	-5857.79322425	Eh
Two Electron Energy	2297.67612553	Eh
Potential Energy	-4000.72794160	Eh
Kinetic Energy	1997.85411926	Eh
Virial Ratio	2.00251255
Dispersion correction	-0.016595786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.52324	2.53198	1.00874
y	9.18086	-8.65081	0.53005
z	2.36652	-2.23281	0.13371
μ [Debye]			2.91630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87382234	Eh
Final Single Point Energy	-2002.89041813
CPCM Dielectric	-0.01737783	Eh
Nuclear Repulsion	1557.24327637	Eh
Dispersion correction	-0.016595786	Eh

Report data

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