Prothiofos_CONF601_octanol

Title:	Prothiofos_CONF601_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394038
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_CONF601_octanol
Cl	-0.670088	1.956916	-2.176070
Cl	-5.194224	1.473158	0.672973
S	2.888889	-1.129534	-1.072899
S	1.272414	-0.909191	1.953285
P	1.451890	-0.281282	0.143705
O	0.119622	-0.511278	-0.788307
O	1.784992	1.261067	-0.061803
C	2.652312	-2.911603	-0.700087
C	3.562981	-3.408506	0.407581
C	3.306986	-4.879532	0.702029
C	-1.109008	-0.042692	-0.415111
C	1.913968	2.213154	1.014517
C	-1.606382	1.117693	-1.000092
C	-1.889099	-0.739026	0.494012
C	0.585201	2.825697	1.378253
C	-2.865495	1.590786	-0.668272
C	-3.149450	-0.278313	0.834206
C	-3.622244	0.887762	0.254580
H	2.865437	-3.418421	-1.642393
H	1.600351	-3.094223	-0.476921
H	4.604531	-3.260795	0.114067
H	3.399840	-2.816655	1.309218
H	3.482994	-5.502449	-0.176947
H	3.963403	-5.237917	1.495828
H	2.277922	-5.045958	1.026330
H	2.375882	1.733776	1.878999
H	2.605611	2.966541	0.641472
H	-1.513762	-1.655445	0.928370
H	-0.115900	2.078414	1.752056
H	0.739544	3.560508	2.169708
H	0.132533	3.338889	0.530100
H	-3.244757	2.493559	-1.127407
H	-3.752112	-0.829414	1.542863

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	1.721588
Cl2	C18	1.728833
S3	C8	1.835954
S3	P5	2.065096
S4	P5	1.923814
P5	O7	1.591236
P5	O6	1.642097
O6	C11	1.366887
O7	C12	1.442764
C8	C9	1.517616
C8	H20	1.090768
C8	H19	1.090975
C9	C10	1.521890
C9	H21	1.092152
C9	H22	1.090803
C10	H24	1.090614
C10	H25	1.091715
C10	H23	1.091606
C11	C14	1.385615
C11	C13	1.391430
C12	H27	1.088634
C12	H26	1.091099
C12	C15	1.507692
C13	C16	1.385383
C14	C17	1.384367
C14	H28	1.081373
C15	H31	1.089788
C15	H30	1.090949
C15	H29	1.090735
C16	H32	1.081501
C16	C18	1.385124
C17	H33	1.081253
C17	C18	1.385363

Solvation input


CPCM Dielectric	-0.01415623Eh
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	-2637.00929163	Eh
Nuclear Repulsion	2132.57331789	Eh
Electronic Energy	-4769.58260952	Eh
One Electron Energy	-7877.19138577	Eh
Two Electron Energy	3107.60877625	Eh
Potential Energy	-5268.01982513	Eh
Kinetic Energy	2631.01053349	Eh
Virial Ratio	2.00228002
Dispersion correction	-0.018589494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.88863	-24.59472	0.29392
y	-18.09983	17.77330	-0.32653
z	11.09488	-10.90591	0.18898
μ [Debye]			1.21561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00929163	Eh
Final Single Point Energy	-2637.02788113
CPCM Dielectric	-0.01415623	Eh
Nuclear Repulsion	2132.57331789	Eh
Dispersion correction	-0.018589494	Eh

Report data

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