Prothiofos_CONF111_octanol

Title:	Prothiofos_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394276
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_CONF111_octanol
Cl	-1.036556	0.218648	-2.647153
Cl	-5.503911	0.277361	0.336719
S	1.157681	-1.605938	-0.672420
S	1.420780	-0.075439	2.362188
P	1.429482	0.113721	0.447513
O	0.271499	1.081615	-0.190096
O	2.703487	0.819202	-0.196072
C	2.029305	-2.838919	0.363621
C	3.540371	-2.699410	0.401628
C	4.212200	-2.802854	-0.956200
C	-1.066646	0.865842	-0.031307
C	3.526507	1.762894	0.523390
C	-1.816236	0.463051	-1.132164
C	-1.699638	1.100944	1.178562
C	2.869977	3.113932	0.661175
C	-3.185184	0.281866	-1.027367
C	-3.067180	0.919449	1.298686
C	-3.796211	0.505777	0.195631
H	1.738499	-3.792122	-0.083554
H	1.595158	-2.804142	1.363130
H	3.816848	-1.763379	0.892388
H	3.907155	-3.496878	1.053982
H	3.978516	-3.751613	-1.444313
H	3.901392	-1.998777	-1.625266
H	5.296633	-2.742514	-0.856045
H	3.784009	1.348633	1.500202
H	4.441282	1.829956	-0.062649
H	-1.125238	1.442842	2.028691
H	2.584674	3.524435	-0.307620
H	1.987566	3.078218	1.301216
H	3.578914	3.803884	1.120522
H	-3.759823	-0.030205	-1.888709
H	-3.553188	1.105488	2.246473

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	1.721286
Cl2	C18	1.728675
S3	P5	2.070109
S3	C8	1.831216
S4	P5	1.924016
P5	O6	1.638380
P5	O7	1.592166
O6	C11	1.364699
O7	C12	1.444141
C8	H19	1.092305
C8	C9	1.517968
C8	H20	1.090280
C9	H21	1.092446
C9	H22	1.093641
C9	C10	1.518470
C10	H25	1.090719
C10	H24	1.091234
C10	H23	1.092248
C11	C13	1.391406
C11	C14	1.385545
C12	C15	1.508416
C12	H27	1.088463
C12	H26	1.091825
C13	C16	1.384857
C14	C17	1.384753
C14	H28	1.081457
C15	H31	1.090699
C15	H30	1.090677
C15	H29	1.090172
C16	H32	1.081438
C16	C18	1.385357
C17	H33	1.081256
C17	C18	1.385403

Solvation input


CPCM Dielectric	-0.01418833Eh
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	-2637.01076627	Eh
Nuclear Repulsion	2137.88042606	Eh
Electronic Energy	-4774.89119233	Eh
One Electron Energy	-7888.16234435	Eh
Two Electron Energy	3113.27115202	Eh
Potential Energy	-5268.02252940	Eh
Kinetic Energy	2631.01176313	Eh
Virial Ratio	2.00228011
Dispersion correction	-0.017604134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.84596	-36.70552	1.14043
y	-4.71703	4.67601	-0.04102
z	7.47177	-7.20161	0.27016
μ [Debye]			2.98081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01076627	Eh
Final Single Point Energy	-2637.0283704
CPCM Dielectric	-0.01418833	Eh
Nuclear Repulsion	2137.88042606	Eh
Dispersion correction	-0.017604134	Eh

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