Prothiofos_CONF35_octanol

Title:	Prothiofos_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394161
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_CONF35_octanol
Cl	-0.909520	2.635595	-0.314721
Cl	-5.406367	-0.247954	0.208647
S	2.887632	-1.305610	-0.458612
S	1.020458	0.283052	1.909847
P	1.543457	0.185898	0.065865
O	0.313643	0.016187	-0.998546
O	2.212632	1.453829	-0.629908
C	2.595892	-2.574965	0.824691
C	1.298640	-3.348610	0.687194
C	1.146464	-4.088863	-0.629567
C	-1.003288	-0.040233	-0.652624
C	3.309038	2.173602	-0.035150
C	-1.712494	1.113605	-0.333940
C	-1.662286	-1.257830	-0.689028
C	3.308406	3.572016	-0.597309
C	-3.069649	1.055573	-0.062835
C	-3.019101	-1.331446	-0.424702
C	-3.709797	-0.171848	-0.112152
H	2.669831	-2.087071	1.796733
H	3.458183	-3.237831	0.726633
H	1.277527	-4.064403	1.514000
H	0.451618	-2.678571	0.851046
H	1.967053	-4.792031	-0.786075
H	0.217703	-4.660275	-0.647187
H	1.129125	-3.406866	-1.480839
H	3.195677	2.193032	1.051350
H	4.240482	1.653844	-0.268544
H	-1.110152	-2.152530	-0.946240
H	4.144520	4.129180	-0.174274
H	3.422693	3.569665	-1.681572
H	2.389977	4.102096	-0.343886
H	-3.614307	1.957736	0.179998
H	-3.526701	-2.285180	-0.464069

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	1.720927
Cl2	C18	1.728310
S3	P5	2.075206
S3	C8	1.828453
S4	P5	1.919176
P5	O7	1.593595
P5	O6	1.635303
O6	C11	1.362774
O7	C12	1.440110
C8	H20	1.092041
C8	H19	1.090125
C8	C9	1.516672
C9	C10	1.518220
C9	H21	1.093807
C9	H22	1.092358
C10	H23	1.091928
C10	H24	1.090605
C10	H25	1.090910
C11	C13	1.391357
C11	C14	1.384972
C12	H27	1.091883
C12	H26	1.092571
C12	C15	1.507178
C13	C16	1.385184
C14	H28	1.082358
C14	C17	1.384281
C15	H30	1.090272
C15	H31	1.090284
C15	H29	1.090173
C16	C18	1.385202
C16	H32	1.081443
C17	C18	1.385430
C17	H33	1.081118

Solvation input


CPCM Dielectric	-0.01595194Eh
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	-2637.01029416	Eh
Nuclear Repulsion	2148.88242066	Eh
Electronic Energy	-4785.89271482	Eh
One Electron Energy	-7910.06819382	Eh
Two Electron Energy	3124.17547900	Eh
Potential Energy	-5268.02931231	Eh
Kinetic Energy	2631.01901815	Eh
Virial Ratio	2.00227717
Dispersion correction	-0.018446600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.69123	-25.65030	1.04093
y	-14.66840	13.64763	-1.02078
z	-0.42432	0.26043	-0.16389
μ [Debye]			3.72907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01029416	Eh
Final Single Point Energy	-2637.02874076
CPCM Dielectric	-0.01595194	Eh
Nuclear Repulsion	2148.88242066	Eh
Dispersion correction	-0.018446600	Eh

Report data

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