Prothiofos_CONF54_octanol

Title:	Prothiofos_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394069
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_CONF54_octanol
Cl	-0.888614	1.653271	-2.316580
Cl	-5.405076	1.032767	0.516870
S	2.976390	-0.743159	-0.857308
S	1.340859	-0.606222	2.135975
P	1.397187	-0.055697	0.293129
O	0.126320	-0.523691	-0.624572
O	1.384996	1.511688	0.004088
C	3.319909	-2.356510	-0.067251
C	2.298367	-3.434768	-0.376178
C	2.672175	-4.745441	0.300808
C	-1.152366	-0.143182	-0.320331
C	1.915437	2.488290	0.923139
C	-1.757240	0.872099	-1.053592
C	-1.871695	-0.796376	0.667180
C	3.422428	2.552823	0.890856
C	-3.070275	1.236604	-0.802646
C	-3.183373	-0.439809	0.931122
C	-3.767891	0.579384	0.197435
H	3.426613	-2.189853	1.005973
H	4.304699	-2.628887	-0.453264
H	1.308974	-3.121377	-0.035973
H	2.230135	-3.574103	-1.457163
H	3.657041	-5.094641	-0.014779
H	2.689785	-4.639835	1.387176
H	1.952503	-5.527788	0.058157
H	1.476545	3.431861	0.602782
H	1.551500	2.274459	1.930377
H	-1.409665	-1.601654	1.221786
H	3.882649	1.640318	1.271099
H	3.797248	2.739260	-0.115873
H	3.751073	3.375193	1.527610
H	-3.534936	2.023146	-1.381543
H	-3.738515	-0.956981	1.701499

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	1.720430
Cl2	C18	1.728574
S3	C8	1.828961
S3	P5	2.071229
S4	P5	1.924144
P5	O7	1.593860
P5	O6	1.635939
O6	C11	1.368352
O7	C12	1.442142
C8	H19	1.091316
C8	H20	1.092248
C8	C9	1.517110
C9	H22	1.092062
C9	C10	1.521810
C9	H21	1.092178
C10	H23	1.091557
C10	H24	1.091631
C10	H25	1.090355
C11	C14	1.385379
C11	C13	1.390805
C12	H26	1.088844
C12	H27	1.092109
C12	C15	1.508718
C13	C16	1.385604
C14	C17	1.384668
C14	H28	1.081449
C15	H30	1.090299
C15	H31	1.090759
C15	H29	1.090437
C16	C18	1.385196
C16	H32	1.081517
C17	H33	1.081263
C17	C18	1.385176

Solvation input


CPCM Dielectric	-0.01372310Eh
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	-2637.01131907	Eh
Nuclear Repulsion	2123.32086275	Eh
Electronic Energy	-4760.33218182	Eh
One Electron Energy	-7858.92272930	Eh
Two Electron Energy	3098.59054749	Eh
Potential Energy	-5268.02182015	Eh
Kinetic Energy	2631.01050109	Eh
Virial Ratio	2.00228080
Dispersion correction	-0.017456459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.05162	-30.21881	0.83281
y	-16.55087	16.31208	-0.23879
z	8.93309	-8.70892	0.22417
μ [Debye]			2.27465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01131907	Eh
Final Single Point Energy	-2637.02877552
CPCM Dielectric	-0.0137231	Eh
Nuclear Repulsion	2123.32086275	Eh
Dispersion correction	-0.017456459	Eh

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