Prothiofos_CONF65_octanol

Title:	Prothiofos_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394023
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_CONF65_octanol
Cl	-0.881693	2.700985	0.721959
Cl	-5.683693	0.526525	-0.311677
S	1.866166	-1.728018	-1.088343
S	0.339938	-0.830169	1.825115
P	1.138481	-0.251616	0.183211
O	0.139370	0.476490	-0.895036
O	2.274581	0.837137	0.412885
C	2.713351	-2.817435	0.111089
C	3.956412	-2.223309	0.746956
C	4.655390	-3.247552	1.628731
C	-1.217188	0.468846	-0.746501
C	3.127483	1.402030	-0.606441
C	-1.837825	1.474098	-0.013894
C	-1.982252	-0.517818	-1.343694
C	2.593652	2.715570	-1.121320
C	-3.215812	1.500983	0.119996
C	-3.361441	-0.505157	-1.218977
C	-3.963588	0.503072	-0.483702
H	2.964646	-3.699777	-0.481348
H	1.982377	-3.125394	0.860048
H	4.635414	-1.871558	-0.032854
H	3.690297	-1.352903	1.349668
H	5.541907	-2.817042	2.095597
H	4.000687	-3.598291	2.428379
H	4.974897	-4.118829	1.054389
H	4.091853	1.541209	-0.119443
H	3.271141	0.686056	-1.418577
H	-1.497693	-1.298703	-1.915478
H	1.672371	2.596331	-1.689121
H	2.418638	3.423032	-0.310873
H	3.338258	3.154039	-1.787269
H	-3.692836	2.285507	0.691002
H	-3.952776	-1.279124	-1.688231

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	1.720732
Cl2	C18	1.728845
S3	P5	2.079937
S3	C8	1.828439
S4	P5	1.915266
P5	O6	1.640420
P5	O7	1.590238
O6	C11	1.364687
O7	C12	1.444151
C8	H20	1.090918
C8	C9	1.517403
C8	H19	1.092089
C9	H22	1.091644
C9	H21	1.092189
C9	C10	1.521569
C10	H25	1.091365
C10	H23	1.090511
C10	H24	1.091371
C11	C14	1.384004
C11	C13	1.390120
C12	H26	1.089288
C12	H27	1.092164
C12	C15	1.508464
C13	C16	1.384737
C14	H28	1.082366
C14	C17	1.384874
C15	H31	1.090954
C15	H30	1.089934
C15	H29	1.088749
C16	H32	1.081239
C16	C18	1.385441
C17	H33	1.081157
C17	C18	1.385545

Solvation input


CPCM Dielectric	-0.01677211Eh
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	-2637.01103193	Eh
Nuclear Repulsion	2129.52359295	Eh
Electronic Energy	-4766.53462488	Eh
One Electron Energy	-7871.43839396	Eh
Two Electron Energy	3104.90376907	Eh
Potential Energy	-5268.02175963	Eh
Kinetic Energy	2631.01072769	Eh
Virial Ratio	2.00228061
Dispersion correction	-0.018292745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.25451	-38.56155	1.69296
y	-13.54323	13.06002	-0.48322
z	-1.64706	0.15340	-1.49366
μ [Debye]			5.86853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01103193	Eh
Final Single Point Energy	-2637.02932468
CPCM Dielectric	-0.01677211	Eh
Nuclear Repulsion	2129.52359295	Eh
Dispersion correction	-0.018292745	Eh

Report data

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