Prothiofos_CONF503_octanol

Title:	Prothiofos_CONF503_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394085
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_CONF503_octanol
Cl	-1.187121	3.057200	-0.663584
Cl	-5.480353	0.050085	0.528220
S	1.894923	-1.672106	-1.295735
S	1.171699	-0.242933	1.758697
P	1.451163	-0.024942	-0.129469
O	0.155819	0.515340	-0.969344
O	2.552943	1.031279	-0.580701
C	3.227896	-2.459702	-0.311363
C	2.710867	-3.539971	0.619341
C	3.854094	-4.200818	1.374998
C	-1.138822	0.367561	-0.574066
C	2.908083	2.178141	0.228820
C	-1.910689	1.513365	-0.421348
C	-1.711645	-0.875975	-0.363653
C	4.170742	1.903072	1.003358
C	-3.252464	1.423767	-0.090415
C	-3.048207	-0.980720	-0.018737
C	-3.806784	0.170857	0.112157
H	3.777540	-1.685550	0.226869
H	3.912155	-2.871831	-1.054619
H	1.999385	-3.104650	1.323155
H	2.166960	-4.288425	0.038727
H	4.571878	-4.661894	0.694114
H	4.395595	-3.480522	1.990647
H	3.480485	-4.982856	2.036795
H	3.045235	2.996352	-0.476871
H	2.086411	2.446895	0.894951
H	-1.120699	-1.774570	-0.485971
H	4.459694	2.802431	1.548759
H	4.029970	1.103229	1.730151
H	4.994994	1.635410	0.341923
H	-3.848145	2.319679	0.015438
H	-3.487075	-1.955737	0.140764

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	1.722108
Cl2	C18	1.728736
S3	P5	2.066458
S3	C8	1.834697
S4	P5	1.921143
P5	O6	1.635607
P5	O7	1.591582
O6	C11	1.361682
O7	C12	1.448013
C8	H19	1.091381
C8	H20	1.091096
C8	C9	1.516743
C9	H22	1.092305
C9	C10	1.521415
C9	H21	1.091359
C10	H23	1.091516
C10	H24	1.091363
C10	H25	1.090478
C11	C13	1.389953
C11	C14	1.385201
C12	H27	1.091377
C12	H26	1.089165
C12	C15	1.506612
C13	C16	1.384884
C14	C17	1.384318
C14	H28	1.082429
C15	H31	1.090197
C15	H29	1.090781
C15	H30	1.089859
C16	C18	1.384951
C16	H32	1.081064
C17	H33	1.081066
C17	C18	1.385172

Solvation input


CPCM Dielectric	-0.01490141Eh
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	-2637.01065010	Eh
Nuclear Repulsion	2099.75027678	Eh
Electronic Energy	-4736.76092688	Eh
One Electron Energy	-7811.62523960	Eh
Two Electron Energy	3074.86431273	Eh
Potential Energy	-5268.02832227	Eh
Kinetic Energy	2631.01767217	Eh
Virial Ratio	2.00227782
Dispersion correction	-0.017292062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.66407	-38.25221	1.41186
y	-18.70637	18.14806	-0.55831
z	8.39888	-8.51667	-0.11780
μ [Debye]			3.87066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.0106501	Eh
Final Single Point Energy	-2637.02794216
CPCM Dielectric	-0.01490141	Eh
Nuclear Repulsion	2099.75027678	Eh
Dispersion correction	-0.017292062	Eh

Report data

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