Disulfoton_CONF982_water

Title:	Disulfoton_CONF982_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384389
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_CONF982_water
S	-0.512488	1.360415	-0.730603
S	-3.425507	-1.420352	1.156426
S	1.175381	0.460563	2.108111
P	1.183665	0.571575	0.186082
O	1.356458	-0.824008	-0.587386
O	2.346780	1.530936	-0.345780
C	-1.832555	0.671919	0.333914
C	-1.987097	-0.831551	0.220946
C	2.159608	-1.902129	-0.064195
C	2.613572	1.751649	-1.749354
C	-4.780270	-0.999103	0.018282
C	3.639194	-1.605203	-0.094537
C	4.069507	2.107159	-1.903709
C	-4.877050	-1.919329	-1.181716
H	-2.728451	1.189630	-0.010570
H	-1.641382	0.979178	1.361250
H	-1.127584	-1.343397	0.654626
H	-2.063178	-1.147518	-0.819897
H	1.828503	-2.136666	0.949191
H	1.922218	-2.753715	-0.699304
H	2.375599	0.859612	-2.330932
H	1.975596	2.566479	-2.097260
H	-5.687365	-1.061230	0.621366
H	-4.683480	0.043514	-0.288635
H	3.914849	-0.810267	0.598389
H	4.181491	-2.502727	0.204993
H	3.975332	-1.333328	-1.095481
H	4.715830	1.289636	-1.583500
H	4.276696	2.307447	-2.954833
H	4.327270	3.001599	-1.336759
H	-5.710881	-1.619288	-1.819050
H	-3.973966	-1.889406	-1.791802
H	-5.044071	-2.951284	-0.874373

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	2.083150
S1	C7	1.830246
S2	C11	1.818847
S2	C8	1.814065
S3	P4	1.925250
P4	O5	1.604918
P4	O6	1.598777
O5	C9	1.442610
O6	C10	1.445653
C7	C8	1.515608
C7	H16	1.089208
C7	H15	1.090561
C8	H18	1.090403
C8	H17	1.090334
C9	H19	1.091599
C9	C12	1.509391
C9	H20	1.088539
C10	H21	1.091143
C10	C13	1.506638
C10	H22	1.091787
C11	H24	1.091154
C11	H23	1.091051
C11	C14	1.515314
C12	H27	1.090318
C12	H25	1.089980
C12	H26	1.090575
C13	H29	1.089910
C13	H30	1.089907
C13	H28	1.090234
C14	H32	1.090257
C14	H31	1.091555
C14	H33	1.089627

Solvation input


CPCM Dielectric	-0.02374903Eh
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	-2002.87322476	Eh
Nuclear Repulsion	1514.21911625	Eh
Electronic Energy	-3517.09234101	Eh
One Electron Energy	-5771.71328137	Eh
Two Electron Energy	2254.62094036	Eh
Potential Energy	-4000.72179392	Eh
Kinetic Energy	1997.84856917	Eh
Virial Ratio	2.00251503
Dispersion correction	-0.015128217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09057	-0.06811	0.02246
y	-7.47847	7.02001	-0.45846
z	-13.08488	10.51586	-2.56902
μ [Debye]			6.63335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87322476	Eh
Final Single Point Energy	-2002.88835297
CPCM Dielectric	-0.02374903	Eh
Nuclear Repulsion	1514.21911625	Eh
Dispersion correction	-0.015128217	Eh

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