Prothiofos_CONF732_octanol

Title:	Prothiofos_CONF732_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393993
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_CONF732_octanol
Cl	-1.294003	-1.970932	-1.220293
Cl	-5.512017	1.089262	0.040883
S	1.680065	-1.704860	0.846230
S	0.898477	1.188884	2.208143
P	1.365030	0.305881	0.570148
O	0.272324	0.474668	-0.649867
O	2.671470	0.782663	-0.206860
C	2.231237	-2.284545	-0.810731
C	3.740058	-2.330748	-0.964727
C	4.428104	-3.273389	0.007087
C	-1.069869	0.611705	-0.452210
C	2.890422	2.177231	-0.524720
C	-1.925006	-0.459178	-0.691039
C	-1.601726	1.834094	-0.070065
C	4.370956	2.447588	-0.472310
C	-3.295505	-0.317357	-0.541478
C	-2.968476	1.991471	0.082285
C	-3.802748	0.909255	-0.147713
H	1.763911	-1.668513	-1.577310
H	1.800373	-3.282877	-0.902319
H	3.939139	-2.654911	-1.990608
H	4.155038	-1.325987	-0.875014
H	4.293342	-2.957429	1.043043
H	4.041743	-4.290589	-0.084320
H	5.501248	-3.310097	-0.182807
H	2.483965	2.368570	-1.518903
H	2.358166	2.811115	0.188554
H	-0.941576	2.674428	0.095672
H	4.552152	3.492583	-0.726367
H	4.772064	2.270712	0.525955
H	4.919326	1.830631	-1.184975
H	-3.951655	-1.156069	-0.730431
H	-3.370910	2.950506	0.377876

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	1.721533
Cl2	C18	1.729038
S3	P5	2.053910
S3	C8	1.839931
S4	P5	1.918435
P5	O6	1.646491
P5	O7	1.593062
O6	C11	1.363572
O7	C12	1.446995
C8	H20	1.091192
C8	C9	1.517363
C8	H19	1.088822
C9	H21	1.094142
C9	H22	1.090780
C9	C10	1.518684
C10	H25	1.090434
C10	H23	1.091419
C10	H24	1.091937
C11	C14	1.386774
C11	C13	1.391075
C12	C15	1.505928
C12	H27	1.092641
C12	H26	1.090971
C13	C16	1.385911
C14	C17	1.384191
C14	H28	1.081401
C15	H30	1.090278
C15	H29	1.090592
C15	H31	1.090521
C16	H32	1.081515
C16	C18	1.384530
C17	H33	1.081238
C17	C18	1.385677

Solvation input


CPCM Dielectric	-0.01638634Eh
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	-2637.01154250	Eh
Nuclear Repulsion	2121.09034679	Eh
Electronic Energy	-4758.10188929	Eh
One Electron Energy	-7854.18373143	Eh
Two Electron Energy	3096.08184214	Eh
Potential Energy	-5268.01245872	Eh
Kinetic Energy	2631.00091622	Eh
Virial Ratio	2.00228454
Dispersion correction	-0.017827732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.85354	-40.70820	1.14534
y	-1.02020	1.38945	0.36925
z	-6.02383	4.14871	-1.87512
μ [Debye]			5.66327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.0115425	Eh
Final Single Point Energy	-2637.02937023
CPCM Dielectric	-0.01638634	Eh
Nuclear Repulsion	2121.09034679	Eh
Dispersion correction	-0.017827732	Eh

Report data

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