Disulfoton_CONF958_octanol

Title:	Disulfoton_CONF958_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384560
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_CONF958_octanol
S	0.235402	-1.722253	-0.818952
S	-3.832738	-0.609734	0.477516
S	0.897561	0.238973	1.892490
P	1.214571	-0.088677	0.018696
O	2.726480	-0.380502	-0.421521
O	0.837746	1.101547	-0.979193
C	-1.367887	-1.668758	0.052324
C	-2.229885	-0.497587	-0.374278
C	3.570843	-1.304033	0.291612
C	0.954939	2.488750	-0.598389
C	-4.763984	0.656770	-0.431641
C	5.004181	-0.876406	0.111981
C	2.387739	2.943504	-0.467630
C	-4.264017	2.073231	-0.225777
H	-1.174049	-1.665145	1.125577
H	-1.843706	-2.617996	-0.198693
H	-2.393238	-0.519040	-1.453146
H	-1.747285	0.445814	-0.120743
H	3.301324	-1.314068	1.350337
H	3.405695	-2.306480	-0.108420
H	0.445630	3.032749	-1.392451
H	0.404259	2.656244	0.329510
H	-4.771808	0.394191	-1.491518
H	-5.791527	0.561179	-0.075939
H	5.655338	-1.584162	0.625760
H	5.292504	-0.861945	-0.939431
H	5.181493	0.111723	0.537453
H	2.959145	2.742464	-1.373956
H	2.399683	4.021032	-0.298146
H	2.893690	2.475690	0.377454
H	-4.896850	2.775757	-0.771948
H	-4.284265	2.352501	0.827643
H	-3.245107	2.204597	-0.591387

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	1.825519
S1	P4	2.080624
S2	C8	1.818589
S2	C11	1.815990
S3	P4	1.928459
P4	O5	1.601506
P4	O6	1.598253
O5	C9	1.440284
O6	C10	1.443287
C7	H16	1.091085
C7	H15	1.090623
C7	C8	1.515477
C8	H18	1.089582
C8	H17	1.091376
C9	C12	1.506516
C9	H19	1.092538
C9	H20	1.091879
C10	H21	1.088974
C10	C13	1.508912
C10	H22	1.091925
C11	C14	1.516149
C11	H24	1.091561
C11	H23	1.091947
C12	H27	1.090351
C12	H25	1.090364
C12	H26	1.090324
C13	H29	1.090841
C13	H30	1.090414
C13	H28	1.090114
C14	H32	1.089998
C14	H33	1.090461
C14	H31	1.091936

Solvation input


CPCM Dielectric	-0.01687776Eh
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	-2002.88511758	Eh
Nuclear Repulsion	1517.62475714	Eh
Electronic Energy	-3520.50987472	Eh
One Electron Energy	-5778.68337339	Eh
Two Electron Energy	2258.17349867	Eh
Potential Energy	-4000.73002745	Eh
Kinetic Energy	1997.84490986	Eh
Virial Ratio	2.00252282
Dispersion correction	-0.014514914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.64038	-0.28746	0.35292
y	12.22557	-11.54309	0.68248
z	-3.77625	2.70824	-1.06802
μ [Debye]			3.34417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88511758	Eh
Final Single Point Energy	-2002.8996325
CPCM Dielectric	-0.01687776	Eh
Nuclear Repulsion	1517.62475714	Eh
Dispersion correction	-0.014514914	Eh

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