Prothiofos_CONF606_octanol

Title:	Prothiofos_CONF606_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394036
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_CONF606_octanol
Cl	-1.751924	-0.588454	-2.599851
Cl	-4.697309	2.966521	0.147941
S	2.044294	-2.093482	-0.848452
S	1.307035	-1.315733	2.392485
P	1.110780	-0.858388	0.534045
O	-0.383990	-0.989851	-0.097839
O	1.423850	0.656260	0.143786
C	3.454526	-2.731768	0.126713
C	4.563778	-1.731860	0.394790
C	5.216941	-1.172409	-0.856054
C	-1.352755	-0.034158	0.005487
C	2.304846	1.539021	0.865643
C	-2.105610	0.237892	-1.132125
C	-1.637437	0.634456	1.186043
C	1.619195	2.866729	1.059450
C	-3.140221	1.157791	-1.093942
C	-2.661515	1.565817	1.234072
C	-3.406347	1.817600	0.094187
H	3.820668	-3.564264	-0.478380
H	3.058595	-3.153663	1.050469
H	4.189353	-0.920673	1.024250
H	5.312505	-2.254856	0.997094
H	4.515458	-0.592836	-1.457924
H	6.047263	-0.514772	-0.596751
H	5.613447	-1.970875	-1.486667
H	2.573276	1.097989	1.827381
H	3.215957	1.644087	0.274912
H	-1.073033	0.424985	2.085452
H	0.727255	2.769423	1.679247
H	2.304199	3.549890	1.563394
H	1.336961	3.319645	0.108684
H	-3.722999	1.355252	-1.983237
H	-2.871607	2.080746	2.161349

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	1.721093
Cl2	C18	1.729015
S3	C8	1.829511
S3	P5	2.075621
S4	P5	1.923923
P5	O7	1.595141
P5	O6	1.628158
O6	C11	1.364746
O7	C12	1.441006
C8	C9	1.517274
C8	H20	1.089992
C8	H19	1.092359
C9	H21	1.092904
C9	H22	1.094023
C9	C10	1.517965
C10	H25	1.091988
C10	H23	1.090977
C10	H24	1.090486
C11	C13	1.391029
C11	C14	1.386290
C12	H26	1.091560
C12	C15	1.506814
C12	H27	1.090929
C13	C16	1.384952
C14	H28	1.082297
C14	C17	1.385091
C15	H30	1.090825
C15	H29	1.090492
C15	H31	1.090296
C16	C18	1.384854
C16	H32	1.081419
C17	H33	1.081265
C17	C18	1.384741

Solvation input


CPCM Dielectric	-0.01531679Eh
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	-2637.00931799	Eh
Nuclear Repulsion	2115.52548284	Eh
Electronic Energy	-4752.53480083	Eh
One Electron Energy	-7842.89437648	Eh
Two Electron Energy	3090.35957565	Eh
Potential Energy	-5268.01019472	Eh
Kinetic Energy	2631.00087673	Eh
Virial Ratio	2.00228371
Dispersion correction	-0.018144084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.47886	-38.78467	1.69420
y	0.85148	-0.02743	0.82404
z	8.83843	-8.53464	0.30380
μ [Debye]			4.85054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00931799	Eh
Final Single Point Energy	-2637.02746207
CPCM Dielectric	-0.01531679	Eh
Nuclear Repulsion	2115.52548284	Eh
Dispersion correction	-0.018144084	Eh

Report data

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