Prothiofos_CONF585_octanol

Title:	Prothiofos_CONF585_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394047
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_CONF585_octanol
Cl	-0.660363	1.653201	-2.323008
Cl	-5.099363	1.968134	0.675489
S	2.672522	-1.439692	-1.022742
S	1.161102	-1.030931	2.032777
P	1.296757	-0.490860	0.191144
O	-0.072619	-0.717464	-0.687599
O	1.653539	1.032000	-0.100240
C	2.535868	-3.176688	-0.438186
C	3.557069	-3.529282	0.626961
C	4.995516	-3.460774	0.142576
C	-1.239528	-0.090947	-0.344499
C	1.848124	2.034675	0.918017
C	-1.636283	1.046128	-1.041954
C	-2.053517	-0.597488	0.656391
C	0.551191	2.707848	1.290773
C	-2.826543	1.683759	-0.732745
C	-3.246325	0.029549	0.975759
C	-3.616263	1.170964	0.282983
H	2.680373	-3.777652	-1.337278
H	1.516034	-3.355963	-0.099334
H	3.414928	-2.885328	1.495866
H	3.330610	-4.546854	0.957287
H	5.267031	-2.455751	-0.184631
H	5.685357	-3.738219	0.940045
H	5.167389	-4.141380	-0.693488
H	2.325197	1.588017	1.791582
H	2.547890	2.745739	0.482308
H	-1.758904	-1.495900	1.181365
H	0.081512	3.180842	0.428474
H	-0.156083	2.007282	1.736724
H	0.756306	3.486060	2.027381
H	-3.127743	2.567593	-1.278265
H	-3.875003	-0.373001	1.758011

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	1.721063
Cl2	C18	1.728909
S3	P5	2.065558
S3	C8	1.837807
S4	P5	1.923978
P5	O7	1.591006
P5	O6	1.642781
O6	C11	1.368180
O7	C12	1.442244
C8	H19	1.091057
C8	H20	1.089505
C8	C9	1.517139
C9	H21	1.090815
C9	C10	1.519359
C9	H22	1.093550
C10	H24	1.090327
C10	H25	1.091681
C10	H23	1.091264
C11	C14	1.385981
C11	C13	1.391689
C12	H26	1.090971
C12	H27	1.088635
C12	C15	1.508027
C13	C16	1.385245
C14	C17	1.384905
C14	H28	1.081452
C15	H31	1.090998
C15	H30	1.090826
C15	H29	1.089900
C16	H32	1.081423
C16	C18	1.385034
C17	H33	1.081296
C17	C18	1.385504

Solvation input


CPCM Dielectric	-0.01405052Eh
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	-2637.00846554	Eh
Nuclear Repulsion	2137.57051298	Eh
Electronic Energy	-4774.57897853	Eh
One Electron Energy	-7887.26350971	Eh
Two Electron Energy	3112.68453119	Eh
Potential Energy	-5268.01996968	Eh
Kinetic Energy	2631.01150414	Eh
Virial Ratio	2.00227934
Dispersion correction	-0.018781219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.02739	-28.68949	0.33791
y	-14.89410	14.61853	-0.27557
z	10.49628	-10.20523	0.29105
μ [Debye]			1.33252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00846554	Eh
Final Single Point Energy	-2637.02724676
CPCM Dielectric	-0.01405052	Eh
Nuclear Repulsion	2137.57051298	Eh
Dispersion correction	-0.018781219	Eh

Report data

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