Prothiofos_CONF162_octanol

Title:	Prothiofos_CONF162_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394244
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_CONF162_octanol
Cl	-1.586995	-2.204412	-0.350760
Cl	-5.391931	1.523936	0.315668
S	2.803878	-0.831667	-1.076151
S	0.992448	0.192724	1.667268
P	1.362912	0.365733	-0.209188
O	0.077689	0.053021	-1.176474
O	1.795523	1.805685	-0.746090
C	2.473356	-2.447978	-0.276434
C	3.338493	-2.688408	0.946011
C	3.032078	-4.042097	1.570314
C	-1.184995	0.421859	-0.807078
C	2.448164	2.790156	0.083273
C	-2.083983	-0.557157	-0.399920
C	-1.595648	1.743717	-0.865326
C	3.896749	2.460801	0.342048
C	-3.383821	-0.225266	-0.055711
C	-2.891218	2.091103	-0.523437
C	-3.772643	1.102636	-0.116082
H	2.671031	-3.187521	-1.053014
H	1.412079	-2.515982	-0.039313
H	4.391691	-2.638021	0.661999
H	3.167319	-1.894166	1.674096
H	1.989566	-4.107087	1.886339
H	3.217778	-4.858387	0.870103
H	3.653375	-4.215416	2.449274
H	2.352270	3.721884	-0.471712
H	1.894968	2.897915	1.018147
H	-0.904438	2.507867	-1.195306
H	4.350151	3.285109	0.893752
H	4.011212	1.559684	0.945384
H	4.453855	2.333700	-0.586195
H	-4.076557	-0.993673	0.258604
H	-3.203639	3.124656	-0.575933

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	1.721297
Cl2	C18	1.728003
S3	C8	1.833372
S3	P5	2.064407
S4	P5	1.920485
P5	O6	1.638667
P5	O7	1.596521
O6	C11	1.366333
O7	C12	1.443249
C8	C9	1.516786
C8	H19	1.090448
C8	H20	1.089569
C9	H22	1.090976
C9	C10	1.521880
C9	H21	1.091983
C10	H25	1.090239
C10	H23	1.091296
C10	H24	1.091380
C11	C14	1.385401
C11	C13	1.390118
C12	H27	1.091617
C12	C15	1.507925
C12	H26	1.088725
C13	C16	1.384995
C14	H28	1.081935
C14	C17	1.384221
C15	H30	1.090471
C15	H29	1.090612
C15	H31	1.090026
C16	H32	1.081261
C16	C18	1.384973
C17	H33	1.081016
C17	C18	1.385610

Solvation input


CPCM Dielectric	-0.01486605Eh
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	-2637.01140761	Eh
Nuclear Repulsion	2124.58861261	Eh
Electronic Energy	-4761.60002022	Eh
One Electron Energy	-7861.48206794	Eh
Two Electron Energy	3099.88204772	Eh
Potential Energy	-5268.03113506	Eh
Kinetic Energy	2631.01972745	Eh
Virial Ratio	2.00227732
Dispersion correction	-0.017946796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.25574	-35.23281	1.02293
y	-4.01590	4.60618	0.59028
z	6.93177	-7.24305	-0.31128
μ [Debye]			3.10443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01140761	Eh
Final Single Point Energy	-2637.0293544
CPCM Dielectric	-0.01486605	Eh
Nuclear Repulsion	2124.58861261	Eh
Dispersion correction	-0.017946796	Eh

Report data

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