Disulfoton_CONF596_water

Title:	Disulfoton_CONF596_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384439
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_CONF596_water
S	0.183509	-1.775194	-0.913971
S	-2.571418	0.393199	-0.913673
S	0.217363	0.084854	1.967006
P	0.910232	-0.160094	0.181581
O	2.493486	-0.432050	0.098112
O	0.801214	1.069480	-0.827395
C	-1.469829	-2.087572	-0.218653
C	-2.594401	-1.411152	-0.976550
C	3.128045	-1.446794	0.896540
C	0.887278	2.439990	-0.388723
C	-3.210451	0.692176	0.758569
C	4.592260	-1.111664	1.017905
C	0.269946	3.314668	-1.448150
C	-3.089387	2.168789	1.082080
H	-1.459422	-1.820379	0.838658
H	-1.591807	-3.170699	-0.275299
H	-3.548013	-1.774687	-0.586092
H	-2.560713	-1.687930	-2.030848
H	2.660637	-1.489405	1.883057
H	2.985517	-2.415839	0.414126
H	0.361679	2.555757	0.560917
H	1.936963	2.693990	-0.228196
H	-4.250633	0.366791	0.810121
H	-2.631228	0.107188	1.473003
H	5.087893	-1.886211	1.602915
H	5.078679	-1.067599	0.043343
H	4.742809	-0.159901	1.527384
H	0.780644	3.214295	-2.406012
H	-0.785878	3.081858	-1.587824
H	0.347206	4.356589	-1.137511
H	-3.641744	2.787367	0.373818
H	-3.491202	2.366566	2.076188
H	-2.046864	2.488937	1.073956

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	C7	1.820597
S1	P4	2.082525
S2	C11	1.814978
S2	C8	1.805592
S3	P4	1.930754
P4	O5	1.608608
P4	O6	1.594293
O5	C9	1.438700
O6	C10	1.441575
C7	H16	1.091445
C7	H15	1.090599
C7	C8	1.515458
C8	H18	1.090544
C8	H17	1.092699
C9	C12	1.506973
C9	H19	1.092475
C9	H20	1.091827
C10	H22	1.091844
C10	H21	1.091546
C10	C13	1.506169
C11	H23	1.091106
C11	C14	1.516477
C11	H24	1.090012
C12	H27	1.089994
C12	H25	1.089868
C12	H26	1.090099
C13	H30	1.089984
C13	H28	1.090132
C13	H29	1.090171
C14	H33	1.090603
C14	H32	1.090331
C14	H31	1.090583

Solvation input


CPCM Dielectric	-0.01894652Eh
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	-2002.87146892	Eh
Nuclear Repulsion	1585.06497760	Eh
Electronic Energy	-3587.93644652	Eh
One Electron Energy	-5914.39954901	Eh
Two Electron Energy	2326.46310249	Eh
Potential Energy	-4000.75022591	Eh
Kinetic Energy	1997.87875699	Eh
Virial Ratio	2.00249901
Dispersion correction	-0.016087402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.07440	1.82390	-0.25050
y	8.02397	-8.63413	-0.61016
z	3.26351	-2.94668	0.31684
μ [Debye]			1.85991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87146892	Eh
Final Single Point Energy	-2002.88755632
CPCM Dielectric	-0.01894652	Eh
Nuclear Repulsion	1585.0649776	Eh
Dispersion correction	-0.016087402	Eh

Report data

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