Disulfoton_CONF159_octanol

Title:	Disulfoton_CONF159_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384672
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_CONF159_octanol
S	-0.344164	0.573718	-1.456841
S	-3.461353	-0.619254	1.483707
S	1.271293	1.199747	1.488553
P	1.288289	0.273124	-0.203242
O	1.358219	-1.324662	-0.134164
O	2.504693	0.608462	-1.191679
C	-1.715052	0.632376	-0.245068
C	-1.962217	-0.683091	0.465540
C	2.118850	-2.018050	0.876453
C	3.187376	1.877365	-1.196071
C	-4.748652	-0.904337	0.233214
C	3.610109	-1.876910	0.698073
C	2.380417	2.981109	-1.832095
C	-4.841393	-2.343859	-0.229733
H	-2.574692	0.923254	-0.851339
H	-1.519018	1.437538	0.462149
H	-1.147128	-0.908638	1.154022
H	-2.027242	-1.511583	-0.240919
H	1.808117	-1.669398	1.863759
H	1.814426	-3.059243	0.777231
H	3.469301	2.137742	-0.174137
H	4.101993	1.693967	-1.759056
H	-5.681838	-0.593550	0.706266
H	-4.588366	-0.227342	-0.608300
H	3.956660	-0.860977	0.890440
H	4.109856	-2.532429	1.412663
H	3.926820	-2.172917	-0.302010
H	1.495562	3.235314	-1.248621
H	3.001694	3.876003	-1.893534
H	2.068839	2.723289	-2.844291
H	-5.070991	-3.012452	0.599500
H	-5.631785	-2.448944	-0.975837
H	-3.913476	-2.684438	-0.690779

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	2.080089
S1	C7	1.830620
S2	C11	1.817180
S2	C8	1.813325
S3	P4	1.929013
P4	O6	1.602841
P4	O5	1.600807
O5	C9	1.442461
O6	C10	1.440899
C7	H16	1.089436
C7	H15	1.091401
C7	C8	1.515423
C8	H17	1.090527
C8	H18	1.090739
C9	H19	1.092193
C9	C12	1.508507
C9	H20	1.089313
C10	H22	1.089546
C10	H21	1.091617
C10	C13	1.507966
C11	C14	1.514973
C11	H23	1.091422
C11	H24	1.091861
C12	H27	1.089996
C12	H25	1.090515
C12	H26	1.090913
C13	H29	1.091144
C13	H30	1.089997
C13	H28	1.089968
C14	H33	1.090682
C14	H32	1.091986
C14	H31	1.089660

Solvation input


CPCM Dielectric	-0.01714421Eh
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	-2002.88483705	Eh
Nuclear Repulsion	1522.34451587	Eh
Electronic Energy	-3525.22935292	Eh
One Electron Energy	-5788.14843996	Eh
Two Electron Energy	2262.91908703	Eh
Potential Energy	-4000.73670516	Eh
Kinetic Energy	1997.85186811	Eh
Virial Ratio	2.00251919
Dispersion correction	-0.015089174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.92717	3.14656	0.21939
y	-5.60891	5.16462	-0.44430
z	-3.53162	2.47361	-1.05802
μ [Debye]			2.96959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88483705	Eh
Final Single Point Energy	-2002.89992623
CPCM Dielectric	-0.01714421	Eh
Nuclear Repulsion	1522.34451587	Eh
Dispersion correction	-0.015089174	Eh

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