Disulfoton_CONF965_octanol

Title:	Disulfoton_CONF965_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384559
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_CONF965_octanol
S	-0.436410	0.262815	-1.580854
S	-2.957319	-1.713117	1.512355
S	1.049450	1.416803	1.259246
P	1.264433	0.446949	-0.395621
O	1.795976	-1.054071	-0.271936
O	2.299661	1.049052	-1.459543
C	-1.735135	-0.005965	-0.319397
C	-1.792925	-1.445556	0.149586
C	2.776276	-1.431862	0.721171
C	2.365137	2.464934	-1.729536
C	-4.567749	-1.414591	0.715119
C	2.117113	-2.173235	1.855588
C	3.604135	3.058544	-1.109992
C	-5.127463	-0.026087	0.959857
H	-2.658971	0.289522	-0.817011
H	-1.562322	0.685828	0.505319
H	-0.826746	-1.760463	0.545745
H	-2.031898	-2.113789	-0.679037
H	3.495118	-2.063882	0.200080
H	3.313631	-0.554649	1.087544
H	2.378831	2.564355	-2.815586
H	1.467004	2.970932	-1.365086
H	-4.465476	-1.624703	-0.351727
H	-5.249982	-2.167383	1.113250
H	1.596696	-3.064523	1.503180
H	2.880013	-2.493256	2.566877
H	1.408010	-1.539730	2.388527
H	3.581240	2.983649	-0.021727
H	4.508437	2.569442	-1.476066
H	3.666814	4.115790	-1.372992
H	-5.252047	0.166662	2.025802
H	-4.481550	0.752926	0.555004
H	-6.107925	0.074386	0.488906

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	2.081237
S1	C7	1.830356
S2	C11	1.821589
S2	C8	1.812330
S3	P4	1.930135
P4	O6	1.601922
P4	O5	1.597153
O5	C9	1.445675
O6	C10	1.442881
C7	H16	1.090229
C7	H15	1.090140
C7	C8	1.515159
C8	H17	1.090693
C8	H18	1.090990
C9	H20	1.092008
C9	H19	1.089825
C9	C12	1.506994
C10	H21	1.090677
C10	H22	1.093390
C10	C13	1.507091
C11	C14	1.516944
C11	H24	1.091167
C11	H23	1.092139
C12	H25	1.090605
C12	H26	1.091037
C12	H27	1.090037
C13	H30	1.091268
C13	H28	1.091079
C13	H29	1.091326
C14	H32	1.089941
C14	H31	1.090372
C14	H33	1.092335

Solvation input


CPCM Dielectric	-0.01758175Eh
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	-2002.88375212	Eh
Nuclear Repulsion	1516.09484249	Eh
Electronic Energy	-3518.97859461	Eh
One Electron Energy	-5775.60836612	Eh
Two Electron Energy	2256.62977152	Eh
Potential Energy	-4000.72039944	Eh
Kinetic Energy	1997.83664732	Eh
Virial Ratio	2.00252629
Dispersion correction	-0.014968748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.87751	4.79154	-0.08597
y	-0.64254	0.59363	-0.04891
z	3.06092	-4.05146	-0.99053
μ [Debye]			2.53025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88375212	Eh
Final Single Point Energy	-2002.89872087
CPCM Dielectric	-0.01758175	Eh
Nuclear Repulsion	1516.09484249	Eh
Dispersion correction	-0.014968748	Eh

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