Prothiofos_CONF336_octanol

Title:	Prothiofos_CONF336_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394170
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_CONF336_octanol
Cl	-1.352447	2.709883	1.506884
Cl	-4.993250	0.677711	-1.874350
S	1.366089	-2.303565	1.007294
S	2.889569	0.702272	1.549244
P	1.509914	-0.269350	0.637310
O	0.023165	0.208026	1.116193
O	1.488962	-0.169905	-0.957214
C	3.134255	-2.766070	1.111439
C	3.902872	-2.715760	-0.195432
C	3.352686	-3.625930	-1.278381
C	-1.113844	0.278280	0.367737
C	1.981677	0.982843	-1.678776
C	-1.887370	1.429468	0.488448
C	-1.549271	-0.745502	-0.459581
C	1.059506	2.171498	-1.585206
C	-3.084792	1.556822	-0.195117
C	-2.740612	-0.626737	-1.156600
C	-3.498882	0.523626	-1.018564
H	3.103176	-3.784070	1.505218
H	3.592809	-2.137302	1.874097
H	3.963159	-1.686296	-0.555942
H	4.930395	-3.007020	0.042350
H	2.343068	-3.338766	-1.575273
H	3.979086	-3.586475	-2.170069
H	3.319233	-4.664860	-0.944904
H	2.980934	1.229774	-1.315625
H	2.071681	0.638766	-2.707729
H	-0.976601	-1.658063	-0.562450
H	0.057081	1.936802	-1.943333
H	0.991349	2.562199	-0.569408
H	1.457832	2.970008	-2.213065
H	-3.678756	2.453795	-0.086634
H	-3.067651	-1.434611	-1.796479

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	1.721284
Cl2	C18	1.728944
S3	C8	1.830620
S3	P5	2.072584
S4	P5	1.918103
P5	O7	1.597759
P5	O6	1.633291
O6	C11	1.363052
O7	C12	1.446460
C8	H20	1.089618
C8	C9	1.516976
C8	H19	1.091949
C9	H22	1.094155
C9	C10	1.517858
C9	H21	1.092428
C10	H24	1.090432
C10	H23	1.090842
C10	H25	1.091651
C11	C14	1.386428
C11	C13	1.392174
C12	H27	1.088685
C12	H26	1.091498
C12	C15	1.507334
C13	C16	1.384666
C14	C17	1.385364
C14	H28	1.082266
C15	H31	1.091095
C15	H30	1.090476
C15	H29	1.090043
C16	H32	1.081260
C16	C18	1.384568
C17	C18	1.384689
C17	H33	1.081231

Solvation input


CPCM Dielectric	-0.01591242Eh
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	-2637.00858550	Eh
Nuclear Repulsion	2138.12395276	Eh
Electronic Energy	-4775.13253826	Eh
One Electron Energy	-7887.94325572	Eh
Two Electron Energy	3112.81071746	Eh
Potential Energy	-5268.00497758	Eh
Kinetic Energy	2630.99639208	Eh
Virial Ratio	2.00228514
Dispersion correction	-0.019296399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.51283	-29.97932	0.53351
y	-17.07977	16.01043	-1.06934
z	-12.69064	11.02348	-1.66716
μ [Debye]			5.21381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.0085855	Eh
Final Single Point Energy	-2637.0278819
CPCM Dielectric	-0.01591242	Eh
Nuclear Repulsion	2138.12395276	Eh
Dispersion correction	-0.019296399	Eh

Report data

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