Prothiofos_CONF734_octanol

Title:	Prothiofos_CONF734_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393991
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_CONF734_octanol
Cl	-1.315573	1.554346	2.338724
Cl	-4.834731	0.880904	-1.663339
S	2.338913	-1.450551	-1.141552
S	3.085377	0.371407	1.636967
P	1.867157	0.073737	0.187090
O	0.370623	-0.210957	0.795312
O	1.647032	1.215912	-0.901476
C	2.903192	-2.760708	0.000181
C	1.799031	-3.422266	0.803962
C	2.336010	-4.610749	1.587891
C	-0.812156	0.042612	0.164736
C	1.516992	2.609772	-0.529728
C	-1.729653	0.861460	0.817477
C	-1.150962	-0.511608	-1.059688
C	1.208861	3.391147	-1.778518
C	-2.973999	1.117657	0.265917
C	-2.386649	-0.253618	-1.629526
C	-3.287423	0.559296	-0.962094
H	3.680888	-2.339921	0.639273
H	3.384772	-3.481187	-0.664642
H	1.356275	-2.703035	1.495779
H	1.001011	-3.746716	0.132792
H	2.744049	-5.375533	0.924647
H	3.127872	-4.310554	2.276372
H	1.545419	-5.074305	2.178852
H	0.720930	2.724538	0.208938
H	2.452393	2.939705	-0.074953
H	-0.460161	-1.167793	-1.571647
H	1.113797	4.446152	-1.520900
H	2.005324	3.297986	-2.517093
H	0.269911	3.071434	-2.230974
H	-3.679957	1.749002	0.788129
H	-2.638372	-0.693268	-2.584661

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	1.722134
Cl2	C18	1.728970
S3	P5	2.076366
S3	C8	1.827150
S4	P5	1.916980
P5	O7	1.593108
P5	O6	1.640304
O6	C11	1.364144
O7	C12	1.448431
C8	H19	1.091014
C8	H20	1.092245
C8	C9	1.517529
C9	H21	1.091759
C9	C10	1.521638
C9	H22	1.092050
C10	H24	1.091407
C10	H25	1.090483
C10	H23	1.091459
C11	C13	1.392258
C11	C14	1.386060
C12	C15	1.504981
C12	H27	1.091170
C12	H26	1.092023
C13	C16	1.385010
C14	H28	1.081613
C14	C17	1.384990
C15	H30	1.090195
C15	H31	1.090211
C15	H29	1.090156
C16	H32	1.081517
C16	C18	1.384923
C17	C18	1.384806
C17	H33	1.081175

Solvation input


CPCM Dielectric	-0.01609189Eh
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	-2637.01078070	Eh
Nuclear Repulsion	2124.60401947	Eh
Electronic Energy	-4761.61480017	Eh
One Electron Energy	-7860.75461426	Eh
Two Electron Energy	3099.13981409	Eh
Potential Energy	-5267.99912091	Eh
Kinetic Energy	2630.98834021	Eh
Virial Ratio	2.00228904
Dispersion correction	-0.018184706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.09251	-21.49395	-0.40144
y	-14.00798	13.56554	-0.44244
z	-3.86391	2.70513	-1.15879
μ [Debye]			3.31380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.0107807	Eh
Final Single Point Energy	-2637.0289654
CPCM Dielectric	-0.01609189	Eh
Nuclear Repulsion	2124.60401947	Eh
Dispersion correction	-0.018184706	Eh

Report data

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