Disulfoton_CONF1175_octanol

Title:	Disulfoton_CONF1175_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384691
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_CONF1175_octanol
S	-0.271210	-1.385043	-0.191870
S	-2.874781	0.713657	-0.951635
S	1.375827	0.494212	2.131642
P	1.240640	-0.043622	0.282272
O	2.519886	-0.773832	-0.349997
O	1.008607	1.133164	-0.772286
C	-1.576746	-0.885430	0.975078
C	-2.207903	0.466551	0.708083
C	3.158517	-1.887028	0.303757
C	1.704293	2.394312	-0.706121
C	-4.178690	-0.545949	-1.025175
C	4.602823	-1.933196	-0.121310
C	0.843420	3.440849	-1.364342
C	-5.312797	-0.333978	-0.043122
H	-1.162416	-0.907673	1.984157
H	-2.313019	-1.688259	0.916193
H	-1.479808	1.265719	0.855505
H	-2.987045	0.628656	1.456472
H	3.080672	-1.777494	1.388373
H	2.636630	-2.803435	0.020068
H	1.903306	2.655430	0.335583
H	2.662623	2.289581	-1.218384
H	-4.549647	-0.494731	-2.050829
H	-3.739152	-1.538847	-0.910703
H	5.083628	-2.793199	0.346094
H	4.704158	-2.042315	-1.201414
H	5.141043	-1.038422	0.192314
H	-0.108439	3.558643	-0.845162
H	1.360507	4.400648	-1.335199
H	0.642953	3.202170	-2.409375
H	-5.773081	0.645202	-0.175587
H	-6.084691	-1.091659	-0.191439
H	-4.979578	-0.412376	0.992344

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	1.820935
S1	P4	2.076033
S2	C8	1.805672
S2	C11	1.814440
S3	P4	1.930728
P4	O6	1.597109
P4	O5	1.602948
O5	C9	1.440295
O6	C10	1.441822
C7	H15	1.091057
C7	H16	1.090917
C7	C8	1.515750
C8	H17	1.091112
C8	H18	1.092441
C9	H19	1.092909
C9	C12	1.506265
C9	H20	1.092084
C10	H21	1.092216
C10	H22	1.091686
C10	C13	1.506518
C11	H24	1.091853
C11	H23	1.091878
C11	C14	1.515110
C12	H27	1.090257
C12	H26	1.090321
C12	H25	1.090525
C13	H30	1.090527
C13	H29	1.090616
C13	H28	1.090623
C14	H33	1.090583
C14	H31	1.090047
C14	H32	1.091741

Solvation input


CPCM Dielectric	-0.01865703Eh
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	-2002.88504946	Eh
Nuclear Repulsion	1534.54890055	Eh
Electronic Energy	-3537.43395001	Eh
One Electron Energy	-5812.92203355	Eh
Two Electron Energy	2275.48808354	Eh
Potential Energy	-4000.73692099	Eh
Kinetic Energy	1997.85187153	Eh
Virial Ratio	2.00251929
Dispersion correction	-0.014643850	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.38152	6.07027	-0.31125
y	1.40218	-2.08514	-0.68296
z	-2.36051	2.39338	0.03288
μ [Debye]			1.90954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88504946	Eh
Final Single Point Energy	-2002.89969331
CPCM Dielectric	-0.01865703	Eh
Nuclear Repulsion	1534.54890055	Eh
Dispersion correction	-0.014643850	Eh

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