Disulfoton_CONF1025_octanol

Title:	Disulfoton_CONF1025_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384706
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_CONF1025_octanol
S	0.309758	-0.184269	1.901162
S	-3.546047	-0.990017	-0.144396
S	3.053159	1.199155	0.767137
P	1.396687	0.385422	0.220598
O	1.472641	-0.909174	-0.719560
O	0.445270	1.234833	-0.745491
C	-1.125119	-1.064972	1.169246
C	-2.282856	-0.139885	0.842297
C	2.190123	-2.083358	-0.299217
C	0.471350	2.674058	-0.781809
C	-2.758252	-0.922129	-1.783685
C	2.273915	-3.027520	-1.471119
C	-0.138851	3.313063	0.441540
C	-2.842698	0.439729	-2.445052
H	-1.419888	-1.799767	1.918805
H	-0.782677	-1.621293	0.298298
H	-1.951754	0.749007	0.308392
H	-2.768724	0.201244	1.757018
H	3.188121	-1.799057	0.042445
H	1.666804	-2.549523	0.538943
H	1.499770	3.011081	-0.925364
H	-0.092471	2.935068	-1.675933
H	-1.720271	-1.251332	-1.696977
H	-3.271428	-1.673608	-2.386017
H	1.284771	-3.329832	-1.815709
H	2.815205	-2.582002	-2.305239
H	2.810698	-3.925619	-1.165940
H	0.440366	3.113076	1.342734
H	-0.156809	4.393764	0.297290
H	-1.164217	2.981550	0.605242
H	-2.375011	1.217625	-1.840749
H	-2.327389	0.422866	-3.407087
H	-3.877798	0.730290	-2.622162

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	2.080927
S1	C7	1.835813
S2	C11	1.820027
S2	C8	1.814370
S3	P4	1.924777
P4	O6	1.600007
P4	O5	1.601763
O5	C9	1.438811
O6	C10	1.439919
C7	H16	1.088719
C7	H15	1.090253
C7	C8	1.517576
C8	H18	1.090482
C8	H17	1.088491
C9	H19	1.092502
C9	H20	1.092559
C9	C12	1.507255
C10	C13	1.509058
C10	H21	1.091714
C10	H22	1.088797
C11	H23	1.092382
C11	H24	1.091272
C11	C14	1.516310
C12	H27	1.089886
C12	H25	1.090202
C12	H26	1.089604
C13	H28	1.089788
C13	H30	1.089988
C13	H29	1.090433
C14	H31	1.090429
C14	H32	1.091485
C14	H33	1.089599

Solvation input


CPCM Dielectric	-0.01880987Eh
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	-2002.88613321	Eh
Nuclear Repulsion	1560.93772131	Eh
Electronic Energy	-3563.82385452	Eh
One Electron Energy	-5864.47126744	Eh
Two Electron Energy	2300.64741293	Eh
Potential Energy	-4000.72793184	Eh
Kinetic Energy	1997.84179864	Eh
Virial Ratio	2.00252489
Dispersion correction	-0.017127967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.47631	8.62913	-0.84718
y	-1.52516	1.00706	-0.51810
z	-12.20563	11.37155	-0.83408
μ [Debye]			3.29635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88613321	Eh
Final Single Point Energy	-2002.90326117
CPCM Dielectric	-0.01880987	Eh
Nuclear Repulsion	1560.93772131	Eh
Dispersion correction	-0.017127967	Eh

Report data

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