Prothiofos_CONF138_octanol

Title:	Prothiofos_CONF138_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394261
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_CONF138_octanol
Cl	-1.752437	-2.186161	-0.232387
Cl	-5.419729	1.694531	0.350986
S	2.619065	-1.137185	-0.955087
S	0.901836	0.185967	1.718942
P	1.283782	0.225991	-0.162552
O	-0.018806	-0.019741	-1.121811
O	1.822134	1.602617	-0.772814
C	2.366737	-2.600879	0.125831
C	3.322501	-2.638441	1.302537
C	4.783879	-2.749678	0.907829
C	-1.261918	0.410092	-0.753933
C	2.656904	2.511353	-0.021885
C	-2.194235	-0.524772	-0.320619
C	-1.619353	1.745097	-0.840232
C	4.070882	2.014666	0.147870
C	-3.479440	-0.136702	0.019029
C	-2.900515	2.149042	-0.503725
C	-3.817026	1.203546	-0.073063
H	2.514162	-3.457161	-0.534448
H	1.326367	-2.622785	0.448441
H	3.161788	-1.758061	1.927688
H	3.040288	-3.502681	1.911374
H	4.969235	-3.640806	0.305207
H	5.116834	-1.883772	0.332470
H	5.419732	-2.811899	1.791715
H	2.638265	3.435545	-0.597722
H	2.190357	2.709399	0.945152
H	-0.899366	2.474719	-1.186792
H	4.129541	1.131790	0.785261
H	4.537987	1.784091	-0.809841
H	4.659006	2.801397	0.623422
H	-4.199373	-0.870762	0.353655
H	-3.172393	3.192682	-0.578992

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	1.721390
Cl2	C18	1.729029
S3	C8	1.836968
S3	P5	2.066238
S4	P5	1.920288
P5	O6	1.636245
P5	O7	1.599169
O6	C11	1.365803
O7	C12	1.444485
C8	H19	1.091293
C8	C9	1.516421
C8	H20	1.089462
C9	H21	1.091655
C9	C10	1.517825
C9	H22	1.094183
C10	H25	1.090612
C10	H23	1.091613
C10	H24	1.091646
C11	C14	1.384719
C11	C13	1.389585
C12	H27	1.091810
C12	C15	1.508260
C12	H26	1.089067
C13	C16	1.384814
C14	H28	1.082051
C14	C17	1.384841
C15	H29	1.090494
C15	H31	1.091323
C15	H30	1.090212
C16	H32	1.081260
C16	C18	1.385175
C17	H33	1.081095
C17	C18	1.385433

Solvation input


CPCM Dielectric	-0.01484606Eh
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	-2637.01029244	Eh
Nuclear Repulsion	2126.69960508	Eh
Electronic Energy	-4763.70989752	Eh
One Electron Energy	-7865.77011863	Eh
Two Electron Energy	3102.06022111	Eh
Potential Energy	-5268.02632579	Eh
Kinetic Energy	2631.01603335	Eh
Virial Ratio	2.00227831
Dispersion correction	-0.018147732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.06753	-40.84550	1.22203
y	-2.26130	2.72557	0.46427
z	5.32987	-5.54562	-0.21575
μ [Debye]			3.36772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01029244	Eh
Final Single Point Energy	-2637.02844017
CPCM Dielectric	-0.01484606	Eh
Nuclear Repulsion	2126.69960508	Eh
Dispersion correction	-0.018147732	Eh

Report data

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