Prothiofos_CONF75_octanol

Title:	Prothiofos_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393986
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_CONF75_octanol
Cl	-1.662299	0.029769	2.569511
Cl	-4.796601	-0.574719	-1.747284
S	1.832701	-1.182854	-0.837906
S	3.037294	0.748846	1.710193
P	1.842939	0.603131	0.217059
O	0.317146	0.926503	0.681823
O	1.993271	1.671083	-0.960419
C	2.133050	-2.401235	0.495997
C	0.965592	-2.613770	1.440998
C	-0.299380	-3.118653	0.769908
C	-0.842017	0.576333	0.058921
C	3.268521	2.012032	-1.543426
C	-1.888449	0.138339	0.866053
C	-1.037091	0.669409	-1.311099
C	3.245950	3.472422	-1.909888
C	-3.111510	-0.210277	0.319103
C	-2.251826	0.311537	-1.872022
C	-3.277867	-0.127496	-1.053238
H	3.033708	-2.095194	1.028718
H	2.370792	-3.318651	-0.047023
H	1.298921	-3.341663	2.186258
H	0.766627	-1.693937	1.994622
H	-1.099482	-3.248808	1.499076
H	-0.662367	-2.428384	0.007063
H	-0.132125	-4.083922	0.287979
H	4.070786	1.803184	-0.832307
H	3.420699	1.382691	-2.421486
H	-0.252214	1.034692	-1.958549
H	2.446842	3.698435	-2.616651
H	3.121426	4.101584	-1.028290
H	4.192426	3.738318	-2.381361
H	-3.915765	-0.547409	0.958508
H	-2.388118	0.384397	-2.942013

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	1.721831
Cl2	C18	1.728659
S3	C8	1.831382
S3	P5	2.074319
S4	P5	1.917594
P5	O7	1.596739
P5	O6	1.627458
O6	C11	1.361721
O7	C12	1.443054
C8	H19	1.090247
C8	H20	1.092266
C8	C9	1.516956
C9	H22	1.091870
C9	H21	1.093777
C9	C10	1.518362
C10	H23	1.090316
C10	H24	1.090946
C10	H25	1.091776
C11	C14	1.386965
C11	C13	1.392236
C12	H27	1.090971
C12	H26	1.092216
C12	C15	1.505836
C13	C16	1.384401
C14	C17	1.385023
C14	H28	1.081044
C15	H31	1.090323
C15	H29	1.090490
C15	H30	1.090214
C16	H32	1.081352
C16	C18	1.384864
C17	H33	1.081094
C17	C18	1.384167

Solvation input


CPCM Dielectric	-0.01576965Eh
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	-2637.01142829	Eh
Nuclear Repulsion	2159.84307064	Eh
Electronic Energy	-4796.85449893	Eh
One Electron Energy	-7931.42880807	Eh
Two Electron Energy	3134.57430914	Eh
Potential Energy	-5268.01561535	Eh
Kinetic Energy	2631.00418706	Eh
Virial Ratio	2.00228325
Dispersion correction	-0.019856861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.16913	-21.72805	0.44108
y	-4.29332	3.66254	-0.63078
z	-7.45242	5.77308	-1.67935
μ [Debye]			4.69555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01142829	Eh
Final Single Point Energy	-2637.03128515
CPCM Dielectric	-0.01576965	Eh
Nuclear Repulsion	2159.84307064	Eh
Dispersion correction	-0.019856861	Eh

Report data

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