Prothiofos_CONF671_octanol

Title:	Prothiofos_CONF671_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394018
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_CONF671_octanol
Cl	-0.470748	2.003691	-2.072464
Cl	-5.100933	1.903523	0.641682
S	2.377444	-1.771406	-1.344041
S	0.911995	-1.528934	1.791343
P	1.242206	-0.754368	0.058106
O	-0.070129	-0.656618	-0.915445
O	1.862038	0.715957	0.074078
C	4.076494	-1.524821	-0.703414
C	4.397037	-2.190119	0.622355
C	4.101884	-3.678759	0.664343
C	-1.237891	-0.066717	-0.520956
C	1.977545	1.539951	1.254118
C	-1.554771	1.198335	-1.004552
C	-2.130609	-0.727831	0.307319
C	0.694678	2.263297	1.576124
C	-2.746489	1.810074	-0.652392
C	-3.324702	-0.127116	0.669483
C	-3.616498	1.140683	0.192580
H	4.281526	-0.454982	-0.678389
H	4.690607	-1.947332	-1.501475
H	5.462925	-2.017966	0.797921
H	3.871085	-1.682456	1.432921
H	4.459114	-4.114865	1.597675
H	3.031354	-3.877871	0.599198
H	4.591112	-4.207548	-0.156540
H	2.305843	0.928850	2.096364
H	2.775327	2.243374	1.019595
H	-1.897373	-1.722719	0.660435
H	-0.109796	1.571961	1.829668
H	0.861880	2.905263	2.442219
H	0.369647	2.896553	0.751223
H	-2.985851	2.793207	-1.033746
H	-4.016081	-0.649490	1.316194

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	1.721668
Cl2	C18	1.728342
S3	C8	1.832479
S3	P5	2.071026
S4	P5	1.926941
P5	O7	1.595714
P5	O6	1.636942
O6	C11	1.366482
O7	C12	1.443884
C8	H19	1.089596
C8	C9	1.517575
C8	H20	1.092040
C9	H22	1.091496
C9	C10	1.518199
C9	H21	1.093882
C10	H23	1.090372
C10	H25	1.092159
C10	H24	1.090836
C11	C14	1.385661
C11	C13	1.390911
C12	H26	1.091147
C12	H27	1.089156
C12	C15	1.507536
C13	C16	1.385075
C14	C17	1.384875
C14	H28	1.081153
C15	H29	1.090600
C15	H30	1.090962
C15	H31	1.089550
C16	H32	1.081330
C16	C18	1.385272
C17	H33	1.081256
C17	C18	1.385603

Solvation input


CPCM Dielectric	-0.01512646Eh
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	-2637.00703548	Eh
Nuclear Repulsion	2149.18977292	Eh
Electronic Energy	-4786.19680839	Eh
One Electron Energy	-7910.44135047	Eh
Two Electron Energy	3124.24454208	Eh
Potential Energy	-5268.01282434	Eh
Kinetic Energy	2631.00578887	Eh
Virial Ratio	2.00228097
Dispersion correction	-0.019638711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.95676	-30.68722	1.26954
y	-11.31214	11.98952	0.67739
z	12.56500	-12.17324	0.39176
μ [Debye]			3.79065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00703548	Eh
Final Single Point Energy	-2637.02667419
CPCM Dielectric	-0.01512646	Eh
Nuclear Repulsion	2149.18977292	Eh
Dispersion correction	-0.019638711	Eh

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