Prothiofos_CONF564_octanol

Title:	Prothiofos_CONF564_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394056
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_CONF564_octanol
Cl	-1.183837	2.987559	-0.780674
Cl	-5.331939	-0.215962	0.410882
S	2.165753	-1.623907	-1.038104
S	1.256872	-0.049443	1.877527
P	1.602997	0.076684	-0.007767
O	0.319436	0.522106	-0.921403
O	2.669988	1.157277	-0.485001
C	3.255469	-2.491067	0.159100
C	2.814800	-3.934825	0.334843
C	1.487716	-4.093818	1.055700
C	-0.980132	0.311409	-0.571740
C	2.723842	2.473889	0.119992
C	-1.822587	1.414852	-0.493025
C	-1.489544	-0.954866	-0.332606
C	3.952888	2.593841	0.982552
C	-3.167423	1.260358	-0.198829
C	-2.829061	-1.123781	-0.026050
C	-3.656016	-0.014036	0.037059
H	3.227395	-1.956850	1.109949
H	4.268933	-2.428236	-0.233918
H	2.782886	-4.434459	-0.636727
H	3.603517	-4.435704	0.903134
H	0.675873	-3.589066	0.529036
H	1.217228	-5.147012	1.139188
H	1.533317	-3.682740	2.065368
H	2.744830	3.180781	-0.708815
H	1.820953	2.670621	0.701147
H	-0.845712	-1.822838	-0.399319
H	3.924902	1.891167	1.815722
H	4.863706	2.420077	0.408859
H	4.005174	3.601886	1.396049
H	-3.815751	2.124363	-0.146841
H	-3.216469	-2.116209	0.158202

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	1.721671
Cl2	C18	1.728941
S3	C8	1.836503
S3	P5	2.066470
S4	P5	1.920949
P5	O7	1.591824
P5	O6	1.637272
O6	C11	1.362180
O7	C12	1.449960
C8	H19	1.091004
C8	C9	1.519708
C8	H20	1.088816
C9	H22	1.093576
C9	H21	1.092978
C9	C10	1.518574
C10	H25	1.091098
C10	H24	1.090574
C10	H23	1.091439
C11	C13	1.390508
C11	C14	1.385690
C12	H27	1.091629
C12	H26	1.089522
C12	C15	1.506304
C13	C16	1.385281
C14	H28	1.082749
C14	C17	1.384491
C15	H31	1.090811
C15	H29	1.090278
C15	H30	1.090370
C16	C18	1.385080
C16	H32	1.081451
C17	H33	1.081179
C17	C18	1.385414

Solvation input


CPCM Dielectric	-0.01472301Eh
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	-2637.00943809	Eh
Nuclear Repulsion	2116.08942473	Eh
Electronic Energy	-4753.09886281	Eh
One Electron Energy	-7844.31328809	Eh
Two Electron Energy	3091.21442528	Eh
Potential Energy	-5268.01938154	Eh
Kinetic Energy	2631.00994346	Eh
Virial Ratio	2.00228030
Dispersion correction	-0.017849437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.18998	-31.00446	1.18552
y	-16.75101	16.15537	-0.59564
z	7.69332	-7.79757	-0.10425
μ [Debye]			3.38270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00943809	Eh
Final Single Point Energy	-2637.02728752
CPCM Dielectric	-0.01472301	Eh
Nuclear Repulsion	2116.08942473	Eh
Dispersion correction	-0.017849437	Eh

Report data

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