Disulfoton_CONF326_octanol

Title:	Disulfoton_CONF326_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384648
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_CONF326_octanol
S	0.344015	-1.039431	-1.488724
S	-3.529980	-1.731056	0.554967
S	-0.325851	1.907965	0.154729
P	0.994906	0.639219	-0.438781
O	1.837312	0.108950	0.816706
O	2.047217	1.139742	-1.537413
C	-0.916588	-1.666933	-0.308438
C	-2.303138	-1.163431	-0.656180
C	2.915284	-0.842143	0.683184
C	2.505403	2.505570	-1.593476
C	-3.301582	-0.498753	1.875192
C	2.552954	-2.145283	1.349761
C	3.410211	2.867035	-0.441193
C	-3.954566	0.835634	1.576912
H	-0.623524	-1.399746	0.707016
H	-0.868162	-2.753177	-0.380453
H	-2.616088	-1.552323	-1.626055
H	-2.326941	-0.075417	-0.718882
H	3.171640	-1.004649	-0.365866
H	3.782141	-0.386188	1.161798
H	3.035534	2.578914	-2.541667
H	1.641625	3.171903	-1.638919
H	-3.734878	-0.947556	2.770754
H	-2.234502	-0.379895	2.071813
H	3.409376	-2.819278	1.303147
H	2.296910	-2.002855	2.399895
H	1.717738	-2.637481	0.850615
H	4.263151	2.191255	-0.372477
H	3.796765	3.874517	-0.600194
H	2.883317	2.867483	0.513310
H	-5.030782	0.727937	1.442423
H	-3.785880	1.530045	2.402512
H	-3.545426	1.295263	0.676796

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	2.084204
S1	C7	1.837377
S2	C11	1.820365
S2	C8	1.814998
S3	P4	1.925193
P4	O6	1.601522
P4	O5	1.602211
O5	C9	1.443755
O6	C10	1.441722
C7	H15	1.090148
C7	H16	1.089705
C7	C8	1.515572
C8	H17	1.090794
C8	H18	1.090079
C9	H20	1.090141
C9	H19	1.092077
C9	C12	1.507906
C10	H21	1.088800
C10	H22	1.091869
C10	C13	1.509003
C11	H24	1.091534
C11	C14	1.515239
C11	H23	1.091421
C12	H25	1.090826
C12	H26	1.090241
C12	H27	1.090409
C13	H29	1.090745
C13	H28	1.090370
C13	H30	1.090272
C14	H31	1.089921
C14	H32	1.091914
C14	H33	1.090350

Solvation input


CPCM Dielectric	-0.01763129Eh
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	-2002.88463343	Eh
Nuclear Repulsion	1543.19508073	Eh
Electronic Energy	-3546.07971416	Eh
One Electron Energy	-5829.62744011	Eh
Two Electron Energy	2283.54772595	Eh
Potential Energy	-4000.72173176	Eh
Kinetic Energy	1997.83709833	Eh
Virial Ratio	2.00252650
Dispersion correction	-0.016422724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.39055	-2.40412	1.98643
y	0.80327	-1.17662	-0.37336
z	8.70687	-8.59886	0.10801
μ [Debye]			5.14484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88463343	Eh
Final Single Point Energy	-2002.90105616
CPCM Dielectric	-0.01763129	Eh
Nuclear Repulsion	1543.19508073	Eh
Dispersion correction	-0.016422724	Eh

Report data

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