Disulfoton_CONF1137_octanol

Title:	Disulfoton_CONF1137_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384695
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_CONF1137_octanol
S	-0.370498	0.178709	-1.687361
S	-3.212496	-0.995234	1.532056
S	1.086603	1.520449	1.089414
P	1.300109	0.404155	-0.469949
O	1.742004	-1.109871	-0.211209
O	2.401712	0.866113	-1.537159
C	-1.724978	0.217957	-0.458142
C	-1.798843	-1.030508	0.399034
C	2.842499	-1.419501	0.676625
C	2.653884	2.255634	-1.829637
C	-4.573752	-1.404966	0.399369
C	2.328780	-2.001969	1.968729
C	3.917929	2.717773	-1.150285
C	-5.867191	-1.523761	1.184284
H	-2.622653	0.333529	-1.067287
H	-1.616798	1.116243	0.149310
H	-0.914660	-1.116882	1.031842
H	-1.846204	-1.931199	-0.215378
H	3.463951	-2.137186	0.139936
H	3.453687	-0.533223	0.864976
H	2.743652	2.319983	-2.914149
H	1.802996	2.873060	-1.532129
H	-4.667517	-0.634051	-0.366760
H	-4.343472	-2.346712	-0.102225
H	1.698256	-2.874592	1.791755
H	3.174522	-2.322862	2.578877
H	1.760325	-1.268954	2.542063
H	4.126489	3.748381	-1.440867
H	3.823523	2.687934	-0.064437
H	4.774720	2.109754	-1.443458
H	-5.807848	-2.306900	1.940973
H	-6.123304	-0.588613	1.683679
H	-6.688373	-1.774199	0.511842

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	2.079386
S1	C7	1.829518
S2	C11	1.817657
S2	C8	1.812015
S3	P4	1.929588
P4	O6	1.601834
P4	O5	1.598278
O5	C9	1.447484
O6	C10	1.442187
C7	H15	1.090979
C7	H16	1.089779
C7	C8	1.516203
C8	H18	1.091325
C8	H17	1.090727
C9	H20	1.092939
C9	H19	1.090555
C9	C12	1.507551
C10	H21	1.090122
C10	H22	1.092582
C10	C13	1.507614
C11	H24	1.091564
C11	C14	1.517626
C11	H23	1.090897
C12	H25	1.091032
C12	H26	1.091115
C12	H27	1.090488
C13	H30	1.090747
C13	H28	1.090912
C13	H29	1.090353
C14	H33	1.090522
C14	H31	1.090599
C14	H32	1.090638

Solvation input


CPCM Dielectric	-0.01711854Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2002.88533598	Eh
Nuclear Repulsion	1504.04360729	Eh
Electronic Energy	-3506.92894326	Eh
One Electron Energy	-5751.60619781	Eh
Two Electron Energy	2244.67725454	Eh
Potential Energy	-4000.71727749	Eh
Kinetic Energy	1997.83194151	Eh
Virial Ratio	2.00252944
Dispersion correction	-0.014373793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.35576	4.58171	0.22595
y	-4.75701	4.35840	-0.39861
z	3.84406	-4.88504	-1.04099
μ [Debye]			2.89095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88533598	Eh
Final Single Point Energy	-2002.89970977
CPCM Dielectric	-0.01711854	Eh
Nuclear Repulsion	1504.04360729	Eh
Dispersion correction	-0.014373793	Eh

Report data

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