Prothiofos_CONF285_octanol

Title:	Prothiofos_CONF285_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394193
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_CONF285_octanol
Cl	-0.992071	2.782656	0.177596
Cl	-5.052032	-0.728390	0.308136
S	2.547325	-1.596331	-0.664602
S	1.380756	0.403019	1.841900
P	1.781827	0.227581	-0.027214
O	0.505331	0.548183	-1.014132
O	2.863391	1.168437	-0.713724
C	2.310136	-2.678499	0.790358
C	0.923656	-3.280946	0.908635
C	0.560393	-4.220572	-0.228526
C	-0.777403	0.234262	-0.681669
C	2.701195	2.587944	-0.948008
C	-1.602751	1.200123	-0.115303
C	-1.286295	-1.025467	-0.952985
C	2.977037	3.412612	0.284433
C	-2.923061	0.910544	0.187071
C	-2.602456	-1.332078	-0.650794
C	-3.406433	-0.360809	-0.076747
H	2.583827	-2.109888	1.678766
H	3.066348	-3.454876	0.656897
H	0.896717	-3.828312	1.855067
H	0.185077	-2.481579	1.001004
H	-0.449949	-4.611062	-0.103682
H	0.600938	-3.724306	-1.199965
H	1.241430	-5.073318	-0.267962
H	3.422240	2.814154	-1.731615
H	1.707560	2.791327	-1.348114
H	-0.651934	-1.768145	-1.419299
H	2.969530	4.466118	0.002983
H	2.223964	3.268607	1.056892
H	3.957273	3.188260	0.705534
H	-3.560144	1.667955	0.622833
H	-2.989909	-2.318665	-0.864753

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	1.721375
Cl2	C18	1.729522
S3	C8	1.828730
S3	P5	2.078198
S4	P5	1.919694
P5	O7	1.589430
P5	O6	1.645064
O6	C11	1.361795
O7	C12	1.447825
C8	H19	1.089722
C8	C9	1.516331
C8	H20	1.091984
C9	H21	1.093649
C9	H22	1.092254
C9	C10	1.519208
C10	H23	1.090348
C10	H24	1.091612
C10	H25	1.092036
C11	C13	1.390991
C11	C14	1.385460
C12	H26	1.088631
C12	H27	1.090303
C12	C15	1.508336
C13	C16	1.385101
C14	C17	1.384778
C14	H28	1.082328
C15	H29	1.090479
C15	H31	1.090194
C15	H30	1.088370
C16	C18	1.385492
C16	H32	1.081404
C17	H33	1.081320
C17	C18	1.385378

Solvation input


CPCM Dielectric	-0.01464564Eh
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	-2637.00824933	Eh
Nuclear Repulsion	2165.44069283	Eh
Electronic Energy	-4802.44894215	Eh
One Electron Energy	-7942.90949351	Eh
Two Electron Energy	3140.46055136	Eh
Potential Energy	-5268.01627052	Eh
Kinetic Energy	2631.00802119	Eh
Virial Ratio	2.00228058
Dispersion correction	-0.019749236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.76450	-20.51460	0.24990
y	-13.47872	12.84993	-0.62879
z	-0.36475	-0.34628	-0.71103
μ [Debye]			2.49484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00824933	Eh
Final Single Point Energy	-2637.02799856
CPCM Dielectric	-0.01464564	Eh
Nuclear Repulsion	2165.44069283	Eh
Dispersion correction	-0.019749236	Eh

Report data

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