Prothiofos_CONF368_octanol

Title:	Prothiofos_CONF368_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394152
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_CONF368_octanol
Cl	-1.149439	2.550469	1.287729
Cl	-5.124673	0.818735	-1.877233
S	1.414473	-1.792574	-0.785110
S	2.557774	-0.126542	1.963284
P	1.263387	-0.202034	0.552930
O	-0.242510	-0.242721	1.179990
O	1.096170	1.032238	-0.440835
C	2.488441	-2.974127	0.112484
C	3.958965	-2.776288	-0.203058
C	4.827285	-3.737144	0.594950
C	-1.365067	0.001159	0.435947
C	2.190580	1.520097	-1.246219
C	-1.904806	1.282718	0.404145
C	-2.002351	-1.027416	-0.236739
C	2.692268	2.832739	-0.704628
C	-3.063302	1.542148	-0.308232
C	-3.162603	-0.782801	-0.952989
C	-3.677638	0.501752	-0.986596
H	2.143116	-3.958924	-0.206460
H	2.285972	-2.890281	1.180238
H	4.123872	-2.921923	-1.273095
H	4.244704	-1.747907	0.025208
H	4.721084	-3.568991	1.668069
H	4.568158	-4.778321	0.394471
H	5.880660	-3.607107	0.344502
H	2.995785	0.783032	-1.292199
H	1.791992	1.630800	-2.253964
H	-1.598972	-2.029703	-0.190994
H	1.901996	3.582950	-0.675473
H	3.105886	2.720481	0.297368
H	3.484305	3.206279	-1.355096
H	-3.475576	2.541509	-0.329304
H	-3.654102	-1.591613	-1.474980

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	1.720027
Cl2	C18	1.728474
S3	P5	2.083985
S3	C8	1.831707
S4	P5	1.915786
P5	O6	1.631743
P5	O7	1.593411
O6	C11	1.368653
O7	C12	1.443739
C8	C9	1.516953
C8	H19	1.091238
C8	H20	1.090010
C9	H22	1.091476
C9	H21	1.092421
C9	C10	1.521197
C10	H24	1.091507
C10	H23	1.091393
C10	H25	1.090519
C11	C14	1.384415
C11	C13	1.390943
C12	C15	1.506002
C12	H26	1.092581
C12	H27	1.089347
C13	C16	1.384521
C14	H28	1.081382
C14	C17	1.385292
C15	H29	1.090044
C15	H30	1.089806
C15	H31	1.090854
C16	C18	1.385644
C16	H32	1.081266
C17	C18	1.384365
C17	H33	1.080844

Solvation input


CPCM Dielectric	-0.01562949Eh
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	-2637.00946647	Eh
Nuclear Repulsion	2120.18332964	Eh
Electronic Energy	-4757.19279611	Eh
One Electron Energy	-7852.48235027	Eh
Two Electron Energy	3095.28955416	Eh
Potential Energy	-5268.03013148	Eh
Kinetic Energy	2631.02066501	Eh
Virial Ratio	2.00227623
Dispersion correction	-0.017474776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.62944	-37.06289	0.56655
y	-16.36946	15.37510	-0.99436
z	-4.65642	3.01744	-1.63898
μ [Debye]			5.08105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00946647	Eh
Final Single Point Energy	-2637.02694125
CPCM Dielectric	-0.01562949	Eh
Nuclear Repulsion	2120.18332964	Eh
Dispersion correction	-0.017474776	Eh

Report data

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