Prothiofos_CONF172_octanol

Title:	Prothiofos_CONF172_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394238
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_CONF172_octanol
Cl	-1.171150	3.053510	-0.798774
Cl	-5.611623	0.272397	0.399930
S	1.627989	-1.933988	-1.151141
S	1.022874	-0.375772	1.839474
P	1.324371	-0.205834	-0.049298
O	0.091763	0.461391	-0.893442
O	2.509958	0.734846	-0.534727
C	2.530913	-2.978565	0.047003
C	3.975882	-2.575103	0.271748
C	4.662997	-3.547090	1.220084
C	-1.223048	0.371807	-0.555676
C	2.780072	2.015122	0.085034
C	-1.958417	1.550932	-0.499511
C	-1.852415	-0.837147	-0.305170
C	3.939004	1.904508	1.041404
C	-3.313562	1.527901	-0.215417
C	-3.203772	-0.874088	-0.006735
C	-3.922444	0.309245	0.034931
H	2.468693	-3.977808	-0.389358
H	1.962005	-2.994634	0.977661
H	4.502506	-2.547546	-0.684427
H	4.022174	-1.565500	0.686321
H	4.652391	-4.564890	0.826066
H	5.704611	-3.266517	1.378704
H	4.174400	-3.564219	2.195896
H	3.011850	2.689229	-0.738793
H	1.888593	2.399366	0.584631
H	-1.294987	-1.763362	-0.358195
H	4.187970	2.897271	1.418410
H	3.697437	1.272540	1.895470
H	4.825015	1.504653	0.547422
H	-3.878276	2.449399	-0.183275
H	-3.684559	-1.822758	0.187717

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	1.722524
Cl2	C18	1.728557
S3	P5	2.071897
S3	C8	1.828103
S4	P5	1.920218
P5	O6	1.636182
P5	O7	1.589382
O6	C11	1.360455
O7	C12	1.447816
C8	H20	1.090889
C8	C9	1.516980
C8	H19	1.092140
C9	H22	1.092388
C9	H21	1.091954
C9	C10	1.521916
C10	H23	1.091458
C10	H24	1.090340
C10	H25	1.091435
C11	C13	1.390776
C11	C14	1.385794
C12	H26	1.089418
C12	C15	1.506653
C12	H27	1.091776
C13	C16	1.384795
C14	C17	1.384411
C14	H28	1.082318
C15	H31	1.090375
C15	H29	1.090732
C15	H30	1.089572
C16	C18	1.385111
C16	H32	1.081246
C17	C18	1.385100
C17	H33	1.081176

Solvation input


CPCM Dielectric	-0.01438520Eh
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	-2637.01205818	Eh
Nuclear Repulsion	2101.61853504	Eh
Electronic Energy	-4738.63059322	Eh
One Electron Energy	-7815.30289311	Eh
Two Electron Energy	3076.67229989	Eh
Potential Energy	-5268.02905022	Eh
Kinetic Energy	2631.01699204	Eh
Virial Ratio	2.00227861
Dispersion correction	-0.017582777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.10291	-40.86639	1.23652
y	-16.43886	15.83658	-0.60229
z	8.20339	-8.33758	-0.13419
μ [Debye]			3.51260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01205818	Eh
Final Single Point Energy	-2637.02964096
CPCM Dielectric	-0.0143852	Eh
Nuclear Repulsion	2101.61853504	Eh
Dispersion correction	-0.017582777	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License