Prothiofos_CONF48_octanol

Title:	Prothiofos_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394100
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_CONF48_octanol
Cl	-1.029187	2.798762	-1.410376
Cl	-5.542491	0.065216	-0.425883
S	1.335377	-1.743233	-0.629810
S	1.282209	-0.675041	2.617069
P	1.408959	-0.200603	0.763602
O	0.244806	0.772990	0.160194
O	2.688054	0.695986	0.479018
C	2.179719	-3.083105	0.288047
C	3.675289	-2.895795	0.459583
C	4.444578	-2.829444	-0.847291
C	-1.090766	0.538270	0.061882
C	3.040425	1.234920	-0.818245
C	-1.828747	1.462383	-0.675324
C	-1.748764	-0.532658	0.649394
C	2.942238	2.737829	-0.793114
C	-3.197295	1.325104	-0.828778
C	-3.118426	-0.681468	0.499144
C	-3.832952	0.246347	-0.237381
H	1.964111	-3.972808	-0.307174
H	1.672082	-3.200447	1.245114
H	3.875377	-2.008477	1.064888
H	4.028031	-3.746074	1.050760
H	4.267918	-3.717864	-1.456504
H	4.162859	-1.958581	-1.441095
H	5.516964	-2.764394	-0.661617
H	4.063368	0.911039	-1.007748
H	2.409949	0.811207	-1.602743
H	-1.213096	-1.262624	1.239854
H	3.269470	3.130599	-1.756722
H	1.920226	3.075015	-0.623754
H	3.584259	3.167609	-0.023954
H	-3.752149	2.053641	-1.403774
H	-3.613585	-1.522988	0.963103

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	1.722065
Cl2	C18	1.729412
S3	P5	2.080077
S3	C8	1.830473
S4	P5	1.917419
P5	O6	1.633168
P5	O7	1.587748
O6	C11	1.359600
O7	C12	1.448277
C8	C9	1.516984
C8	H19	1.091946
C8	H20	1.089698
C9	H21	1.092594
C9	H22	1.094025
C9	C10	1.517935
C10	H24	1.091041
C10	H25	1.090283
C10	H23	1.091622
C11	C13	1.393583
C11	C14	1.387450
C12	C15	1.506323
C12	H27	1.092003
C12	H26	1.089597
C13	C16	1.383950
C14	C17	1.385891
C14	H28	1.080941
C15	H30	1.089443
C15	H31	1.090188
C15	H29	1.090821
C16	H32	1.081318
C16	C18	1.384748
C17	H33	1.081016
C17	C18	1.383422

Solvation input


CPCM Dielectric	-0.01530357Eh
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	-2637.01010014	Eh
Nuclear Repulsion	2116.94131932	Eh
Electronic Energy	-4753.95141946	Eh
One Electron Energy	-7845.46572934	Eh
Two Electron Energy	3091.51430988	Eh
Potential Energy	-5268.00514303	Eh
Kinetic Energy	2630.99504289	Eh
Virial Ratio	2.00228623
Dispersion correction	-0.018168501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.95442	-36.88049	1.07393
y	-13.91130	12.99933	-0.91197
z	-2.71945	1.33481	-1.38464
μ [Debye]			5.02110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01010014	Eh
Final Single Point Energy	-2637.02826864
CPCM Dielectric	-0.01530357	Eh
Nuclear Repulsion	2116.94131932	Eh
Dispersion correction	-0.018168501	Eh

Report data

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