Prothiofos_CONF132_octanol

Title:	Prothiofos_CONF132_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394265
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15Cl2O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Prothiofos_CONF132_octanol
Cl	-1.195480	2.981172	-1.137837
Cl	-5.356351	-0.104986	0.273473
S	1.964825	-1.698645	-1.043802
S	1.424519	-0.204352	2.011934
P	1.648587	-0.014908	0.113799
O	0.373212	0.608591	-0.697038
O	2.793939	0.975546	-0.377121
C	3.270607	-2.556599	-0.076446
C	2.725672	-3.581593	0.901416
C	2.033586	-4.757014	0.232110
C	-0.941442	0.393401	-0.422318
C	3.274236	2.082642	0.419304
C	-1.813697	1.461105	-0.616224
C	-1.448016	-0.828763	-0.006366
C	2.310621	3.242248	0.440538
C	-3.174365	1.313684	-0.409032
C	-2.806264	-0.986214	0.214137
C	-3.658244	0.085770	0.010930
H	3.886109	-1.807218	0.420445
H	3.900691	-3.029387	-0.831567
H	3.575681	-3.944098	1.486884
H	2.052507	-3.091654	1.606997
H	2.715293	-5.296157	-0.429094
H	1.667677	-5.465042	0.976600
H	1.174697	-4.438871	-0.361960
H	3.492352	1.731876	1.429725
H	4.215338	2.363525	-0.049980
H	-0.792693	-1.678377	0.133701
H	2.779329	4.072682	0.969926
H	2.067498	3.581882	-0.565805
H	1.386022	2.999148	0.963844
H	-3.840446	2.150037	-0.570558
H	-3.187260	-1.944893	0.537155

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.721882
Cl2	C18	1.728839
S3	C8	1.837642
S3	P5	2.067611
S4	P5	1.920680
P5	O6	1.634867
P5	O7	1.591802
O6	C11	1.360181
O7	C12	1.445904
C8	H19	1.089640
C8	H20	1.091211
C8	C9	1.517821
C9	H21	1.093937
C9	H22	1.091346
C9	C10	1.519397
C10	H24	1.090623
C10	H23	1.092058
C10	H25	1.091707
C11	C13	1.392272
C11	C14	1.386837
C12	H26	1.091587
C12	C15	1.507876
C12	H27	1.088483
C13	C16	1.384225
C14	C17	1.385009
C14	H28	1.082086
C15	H29	1.090669
C15	H30	1.089581
C15	H31	1.089876
C16	C18	1.385020
C16	H32	1.081314
C17	C18	1.384309
C17	H33	1.081001

Solvation input


CPCM Dielectric	-0.01454720Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2637.00953264	Eh
Nuclear Repulsion	2114.41806620	Eh
Electronic Energy	-4751.42759884	Eh
One Electron Energy	-7840.91119894	Eh
Two Electron Energy	3089.48360010	Eh
Potential Energy	-5268.01863747	Eh
Kinetic Energy	2631.00910483	Eh
Virial Ratio	2.00228066
Dispersion correction	-0.017793749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.79054	-29.34100	1.44954
y	-16.78234	16.19847	-0.58387
z	6.35445	-6.38031	-0.02586
μ [Debye]			3.97264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00953264	Eh
Final Single Point Energy	-2637.02732639
CPCM Dielectric	-0.0145472	Eh
Nuclear Repulsion	2114.4180662	Eh
Dispersion correction	-0.017793749	Eh

Report data

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