Disulfoton_CONF569_octanol

Title:	Disulfoton_CONF569_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384608
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_CONF569_octanol
S	0.366987	-1.040122	-1.121760
S	-3.954037	-0.572874	-0.246337
S	0.156081	1.350349	1.315198
P	1.299758	0.198795	0.283920
O	2.187077	-0.725139	1.232307
O	2.418990	0.892800	-0.628664
C	-1.288335	-1.301601	-0.381056
C	-2.289514	-0.292724	-0.906028
C	3.163649	-1.670274	0.747979
C	2.068165	1.853743	-1.644239
C	-3.765379	0.044746	1.454894
C	4.563201	-1.138426	0.931405
C	3.279561	2.697633	-1.942494
C	-5.121360	0.073709	2.134898
H	-1.199901	-1.270104	0.703775
H	-1.571478	-2.315947	-0.660923
H	-2.377243	-0.375735	-1.990518
H	-1.973739	0.725938	-0.678230
H	3.011477	-2.575641	1.335111
H	2.974393	-1.927517	-0.296869
H	1.734744	1.318625	-2.535346
H	1.240563	2.476067	-1.294525
H	-3.077151	-0.593414	2.009654
H	-3.335730	1.046551	1.419070
H	5.277193	-1.915105	0.654699
H	4.756689	-0.269342	0.303670
H	4.753853	-0.867707	1.970175
H	3.032454	3.406440	-2.733324
H	3.595977	3.267585	-1.068868
H	4.117488	2.091947	-2.288820
H	-5.013084	0.423267	3.162330
H	-5.811403	0.746557	1.625706
H	-5.577591	-0.915954	2.171420

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	1.832240
S1	P4	2.093063
S2	C8	1.812267
S2	C11	1.819679
S3	P4	1.922917
P4	O6	1.602227
P4	O5	1.593872
O5	C9	1.442757
O6	C10	1.441486
C7	C8	1.515186
C7	H16	1.089676
C7	H15	1.088885
C8	H18	1.090540
C8	H17	1.091195
C9	C12	1.508394
C9	H20	1.092565
C9	H19	1.089757
C10	H22	1.092937
C10	C13	1.506183
C10	H21	1.091601
C11	C14	1.517211
C11	H24	1.090640
C11	H23	1.090259
C12	H27	1.090266
C12	H26	1.089402
C12	H25	1.090679
C13	H29	1.090040
C13	H28	1.090358
C13	H30	1.090376
C14	H31	1.090656
C14	H32	1.090028
C14	H33	1.090373

Solvation input


CPCM Dielectric	-0.01709629Eh
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	-2002.88507741	Eh
Nuclear Repulsion	1506.05471701	Eh
Electronic Energy	-3508.93979442	Eh
One Electron Energy	-5755.34204891	Eh
Two Electron Energy	2246.40225449	Eh
Potential Energy	-4000.72749404	Eh
Kinetic Energy	1997.84241663	Eh
Virial Ratio	2.00252405
Dispersion correction	-0.014232375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.30559	-1.07843	1.22717
y	1.77947	-2.38460	-0.60512
z	0.01860	-0.98355	-0.96495
μ [Debye]			4.25571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88507741	Eh
Final Single Point Energy	-2002.89930979
CPCM Dielectric	-0.01709629	Eh
Nuclear Repulsion	1506.05471701	Eh
Dispersion correction	-0.014232375	Eh

Report data

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