Prothiofos_CONF644_octanol

Title:	Prothiofos_CONF644_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394025
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_CONF644_octanol
Cl	-1.174106	-1.719565	-1.578107
Cl	-5.422313	1.111057	0.063532
S	1.630499	-1.818090	0.741140
S	0.968037	0.952804	2.394063
P	1.436720	0.229327	0.680518
O	0.381998	0.569216	-0.537048
O	2.782758	0.719026	-0.012159
C	2.229460	-2.238304	-0.946635
C	3.732737	-2.435293	-1.015572
C	4.230026	-3.622143	-0.208029
C	-0.965568	0.684651	-0.359794
C	3.280355	2.072428	0.095909
C	-1.817019	-0.318276	-0.812071
C	-1.508051	1.826385	0.211597
C	2.562602	3.035712	-0.816514
C	-3.191696	-0.191412	-0.687425
C	-2.878632	1.966106	0.344861
C	-3.708991	0.950229	-0.099703
H	1.889125	-1.477024	-1.646482
H	1.705035	-3.160130	-1.203588
H	3.983191	-2.583300	-2.070291
H	4.242700	-1.522369	-0.703938
H	4.018531	-3.508254	0.856759
H	3.764550	-4.551369	-0.542546
H	5.309293	-3.738318	-0.312731
H	3.220398	2.394432	1.137513
H	4.332836	1.995107	-0.170806
H	-0.854496	2.621116	0.543871
H	3.086804	3.992032	-0.792303
H	2.558051	2.685843	-1.848915
H	1.534995	3.219256	-0.502825
H	-3.843147	-0.977053	-1.045047
H	-3.288512	2.862064	0.790136

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	1.721557
Cl2	C18	1.728578
S3	P5	2.057460
S3	C8	1.839543
S4	P5	1.918155
P5	O6	1.646338
P5	O7	1.591045
O6	C11	1.364067
O7	C12	1.446022
C8	H20	1.091242
C8	H19	1.088651
C8	C9	1.517695
C9	H21	1.094105
C9	H22	1.091150
C9	C10	1.519222
C10	H24	1.091801
C10	H25	1.090539
C10	H23	1.091547
C11	C13	1.391181
C11	C14	1.387203
C12	H27	1.088500
C12	H26	1.091888
C12	C15	1.508510
C13	C16	1.386134
C14	C17	1.384115
C14	H28	1.081267
C15	H29	1.090835
C15	H30	1.090083
C15	H31	1.089984
C16	C18	1.384325
C16	H32	1.081441
C17	C18	1.385330
C17	H33	1.081209

Solvation input


CPCM Dielectric	-0.01608506Eh
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	-2637.01036852	Eh
Nuclear Repulsion	2133.59960567	Eh
Electronic Energy	-4770.60997418	Eh
One Electron Energy	-7879.21938169	Eh
Two Electron Energy	3108.60940751	Eh
Potential Energy	-5268.01023067	Eh
Kinetic Energy	2630.99986216	Eh
Virial Ratio	2.00228450
Dispersion correction	-0.018256664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.24076	-35.99224	1.24852
y	-0.90566	1.44750	0.54184
z	-5.71999	4.09437	-1.62562
μ [Debye]			5.38900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01036852	Eh
Final Single Point Energy	-2637.02862518
CPCM Dielectric	-0.01608506	Eh
Nuclear Repulsion	2133.59960567	Eh
Dispersion correction	-0.018256664	Eh

Report data

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