Disulfoton_CONF516_water

Title:	Disulfoton_CONF516_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384453
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_CONF516_water
S	0.326020	-1.841797	-0.784273
S	-3.733713	-0.073354	-0.476745
S	0.750262	0.410264	1.746769
P	1.327566	-0.203108	0.009675
O	2.851719	-0.681875	-0.101126
O	1.264172	0.866026	-1.175677
C	-1.390483	-1.508627	-0.244872
C	-2.080265	-0.468962	-1.106749
C	3.478615	-1.502369	0.905164
C	1.644184	2.246002	-0.968538
C	-3.292810	1.132908	0.813206
C	4.900816	-1.039752	1.088092
C	0.419508	3.124127	-0.956600
C	-4.523568	1.496281	1.621915
H	-1.362417	-1.225018	0.807299
H	-1.897105	-2.471005	-0.316401
H	-2.200764	-0.838962	-2.124776
H	-1.504403	0.455013	-1.166708
H	2.927683	-1.429436	1.845235
H	3.438104	-2.539425	0.569082
H	2.212951	2.356782	-0.043242
H	2.306286	2.499907	-1.795597
H	-2.524396	0.706806	1.460282
H	-2.868973	2.018773	0.336885
H	4.940348	-0.012475	1.451520
H	5.391342	-1.676180	1.824815
H	5.468239	-1.105527	0.159355
H	-0.235064	2.882779	-0.118570
H	0.725815	4.165958	-0.856864
H	-0.148188	3.029163	-1.882767
H	-4.941885	0.625804	2.127437
H	-4.261564	2.229882	2.384845
H	-5.303285	1.933723	0.997388

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	2.078160
S1	C7	1.829847
S2	C8	1.813092
S2	C11	1.820285
S3	P4	1.930544
P4	O5	1.601417
P4	O6	1.597537
O5	C9	1.441814
O6	C10	1.446254
C7	H16	1.089933
C7	H15	1.090085
C7	C8	1.516422
C8	H18	1.090386
C8	H17	1.089862
C9	C12	1.506696
C9	H19	1.092053
C9	H20	1.090907
C10	C13	1.507009
C10	H22	1.089437
C10	H21	1.091760
C11	H23	1.091206
C11	C14	1.516844
C11	H24	1.091456
C12	H25	1.090386
C12	H26	1.090145
C12	H27	1.090343
C13	H29	1.090497
C13	H28	1.090416
C13	H30	1.090450
C14	H32	1.090357
C14	H33	1.090572
C14	H31	1.090079

Solvation input


CPCM Dielectric	-0.01781629Eh
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	-2002.87375948	Eh
Nuclear Repulsion	1529.30740372	Eh
Electronic Energy	-3532.18116320	Eh
One Electron Energy	-5801.89386837	Eh
Two Electron Energy	2269.71270517	Eh
Potential Energy	-4000.72627543	Eh
Kinetic Energy	1997.85251595	Eh
Virial Ratio	2.00251332
Dispersion correction	-0.015289430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.62136	2.58931	0.96795
y	10.99983	-10.54667	0.45316
z	4.34640	-4.36157	-0.01516
μ [Debye]			2.71689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87375948	Eh
Final Single Point Energy	-2002.88904891
CPCM Dielectric	-0.01781629	Eh
Nuclear Repulsion	1529.30740372	Eh
Dispersion correction	-0.015289430	Eh

Report data

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