Disulfoton_CONF982_octanol

Title:	Disulfoton_CONF982_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384556
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_octanol
S	-0.494888	1.373752	-0.716555
S	-3.418760	-1.415261	1.141994
S	1.204394	0.470917	2.112762
P	1.204373	0.578887	0.191414
O	1.367390	-0.817867	-0.583077
O	2.368017	1.530830	-0.350369
C	-1.815828	0.679694	0.343487
C	-1.983482	-0.820293	0.205078
C	2.141263	-1.909813	-0.049003
C	2.617849	1.766184	-1.752152
C	-4.776890	-1.002312	0.004884
C	3.628432	-1.653360	-0.085050
C	4.065642	2.151270	-1.914893
C	-4.888486	-1.941624	-1.178958
H	-2.709935	1.211416	0.015204
H	-1.616094	0.967398	1.375141
H	-1.124074	-1.346481	0.621200
H	-2.070028	-1.117975	-0.840594
H	1.808001	-2.125260	0.968251
H	1.880570	-2.763510	-0.673075
H	2.391545	0.874223	-2.339670
H	1.963306	2.572191	-2.091539
H	-5.681866	-1.045861	0.613427
H	-4.673917	0.034633	-0.320081
H	3.923693	-0.841451	0.580036
H	4.147318	-2.552963	0.249112
H	3.975377	-1.427452	-1.093867
H	4.731130	1.345208	-1.604452
H	4.263092	2.363429	-2.966000
H	4.310164	3.046287	-1.342385
H	-5.730090	-1.652022	-1.811715
H	-3.992848	-1.923155	-1.801031
H	-5.052218	-2.968892	-0.853565

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	2.084156
S1	C7	1.830379
S2	C11	1.818808
S2	C8	1.814338
S3	P4	1.924379
P4	O5	1.605407
P4	O6	1.598059
O5	C9	1.440993
O6	C10	1.443192
C7	H16	1.089485
C7	C8	1.515660
C7	H15	1.090837
C8	H18	1.090658
C8	H17	1.090235
C9	H19	1.091919
C9	C12	1.509549
C9	H20	1.089140
C10	H21	1.091781
C10	C13	1.506944
C10	H22	1.092363
C11	H24	1.091540
C11	H23	1.091422
C11	C14	1.515336
C12	H27	1.090466
C12	H25	1.090282
C12	H26	1.090959
C13	H29	1.090332
C13	H30	1.090235
C13	H28	1.090405
C14	H32	1.090634
C14	H31	1.092038
C14	H33	1.089940

Solvation input


CPCM Dielectric	-0.02023241Eh
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	-2002.88457884	Eh
Nuclear Repulsion	1512.55933955	Eh
Electronic Energy	-3515.44391839	Eh
One Electron Energy	-5768.32781841	Eh
Two Electron Energy	2252.88390002	Eh
Potential Energy	-4000.72572991	Eh
Kinetic Energy	1997.84115107	Eh
Virial Ratio	2.00252444
Dispersion correction	-0.015023458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.17196	0.17980	0.00784
y	-7.59340	7.14907	-0.44432
z	-13.10611	10.65393	-2.45218
μ [Debye]			6.33446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88457884	Eh
Final Single Point Energy	-2002.8996023
CPCM Dielectric	-0.02023241	Eh
Nuclear Repulsion	1512.55933955	Eh
Dispersion correction	-0.015023458	Eh

Report data

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