Disulfoton_CONF936_octanol

Title:	Disulfoton_CONF936_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384561
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_CONF936_octanol
S	-0.102464	-0.389926	1.571155
S	-3.440997	-0.232968	-1.363646
S	2.996296	0.738806	1.661573
P	1.526727	0.303369	0.496154
O	1.836887	-0.764189	-0.661481
O	0.895003	1.494307	-0.366747
C	-1.301664	-0.860421	0.261155
C	-2.242456	0.271435	-0.099232
C	2.795006	-1.826747	-0.511056
C	1.697531	2.192700	-1.344361
C	-4.641885	-1.172351	-0.373030
C	2.324672	-2.922025	0.414925
C	0.939088	3.413484	-1.793629
C	-5.535870	-0.306095	0.491456
H	-1.843768	-1.707567	0.682571
H	-0.760104	-1.226432	-0.609691
H	-1.692391	1.109764	-0.524286
H	-2.766406	0.646437	0.780932
H	2.941092	-2.210816	-1.519920
H	3.744611	-1.408872	-0.170346
H	2.654333	2.472909	-0.896784
H	1.897276	1.528166	-2.186872
H	-5.236898	-1.726201	-1.101560
H	-4.115347	-1.918237	0.224990
H	2.250229	-2.584602	1.448648
H	1.358899	-3.325353	0.108866
H	3.049218	-3.737155	0.387405
H	0.748821	4.096139	-0.965337
H	1.533452	3.946282	-2.536455
H	-0.012170	3.149371	-2.256841
H	-6.246129	-0.928419	1.039825
H	-4.966087	0.261452	1.228012
H	-6.105291	0.400721	-0.111927

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	C7	1.837266
S1	P4	2.071364
S2	C8	1.813744
S2	C11	1.818211
S3	P4	1.925471
P4	O6	1.600627
P4	O5	1.604992
O5	C9	1.438628
O6	C10	1.444830
C7	H15	1.090470
C7	H16	1.088864
C7	C8	1.515278
C8	H18	1.090797
C8	H17	1.089054
C9	H19	1.089338
C9	H20	1.091995
C9	C12	1.509400
C10	H21	1.092846
C10	H22	1.091480
C10	C13	1.505786
C11	C14	1.515567
C11	H24	1.091428
C11	H23	1.091580
C12	H26	1.090442
C12	H27	1.090945
C12	H25	1.089945
C13	H28	1.090086
C13	H29	1.090382
C13	H30	1.090510
C14	H33	1.089908
C14	H32	1.090540
C14	H31	1.092000

Solvation input


CPCM Dielectric	-0.01870925Eh
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	-2002.88645954	Eh
Nuclear Repulsion	1508.00629718	Eh
Electronic Energy	-3510.89275672	Eh
One Electron Energy	-5759.08290826	Eh
Two Electron Energy	2248.19015154	Eh
Potential Energy	-4000.72206837	Eh
Kinetic Energy	1997.83560883	Eh
Virial Ratio	2.00252816
Dispersion correction	-0.014796535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.30560	12.42252	-0.88308
y	-3.66547	2.60864	-1.05683
z	-8.06406	6.88699	-1.17708
μ [Debye]			4.60496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88645954	Eh
Final Single Point Energy	-2002.90125608
CPCM Dielectric	-0.01870925	Eh
Nuclear Repulsion	1508.00629718	Eh
Dispersion correction	-0.014796535	Eh

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