Prothiofos_CONF616_octanol

Title:	Prothiofos_CONF616_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394033
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_CONF616_octanol
Cl	-0.702468	1.998156	-2.152738
Cl	-5.245794	1.242773	0.609757
S	2.938400	-1.130857	-0.975770
S	1.263532	-0.718478	2.015843
P	1.510536	-0.192500	0.182371
O	0.195389	-0.430276	-0.768620
O	1.911324	1.324839	-0.087830
C	2.490751	-2.895549	-0.731413
C	3.215039	-3.547410	0.430859
C	2.815728	-5.009633	0.567723
C	-1.060316	-0.030502	-0.409258
C	2.053851	2.321866	0.949357
C	-1.611820	1.103314	-0.997031
C	-1.817387	-0.777618	0.478735
C	0.745678	3.004965	1.251797
C	-2.902152	1.501982	-0.686498
C	-3.107873	-0.391739	0.797390
C	-3.635219	0.750482	0.217053
H	2.755826	-3.371376	-1.677243
H	1.407285	-2.976685	-0.633785
H	4.293777	-3.467260	0.279082
H	2.983315	-3.011554	1.352248
H	3.340590	-5.479872	1.400405
H	1.744643	-5.114151	0.752847
H	3.053644	-5.577732	-0.333770
H	2.476207	1.862946	1.844209
H	2.785286	3.026714	0.558067
H	-1.401440	-1.677627	0.910316
H	0.331392	3.492718	0.369907
H	0.007409	2.307117	1.648963
H	0.916943	3.772714	2.008103
H	-3.322432	2.386085	-1.146259
H	-3.692018	-0.985300	1.486941

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	1.721430
Cl2	C18	1.729312
S3	P5	2.064122
S3	C8	1.836910
S4	P5	1.923352
P5	O7	1.592469
P5	O6	1.640284
O6	C11	1.365927
O7	C12	1.445729
C8	H20	1.090877
C8	C9	1.516704
C8	H19	1.091453
C9	C10	1.521932
C9	H21	1.092308
C9	H22	1.090777
C10	H24	1.091979
C10	H23	1.090855
C10	H25	1.091801
C11	C14	1.385594
C11	C13	1.391105
C12	H26	1.090758
C12	H27	1.088538
C12	C15	1.506456
C13	C16	1.385757
C14	C17	1.384123
C14	H28	1.081337
C15	H29	1.089617
C15	H31	1.091224
C15	H30	1.090768
C16	H32	1.081505
C16	C18	1.385115
C17	H33	1.081213
C17	C18	1.385480

Solvation input


CPCM Dielectric	-0.01446243Eh
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	-2637.00956256	Eh
Nuclear Repulsion	2129.97787558	Eh
Electronic Energy	-4766.98743814	Eh
One Electron Energy	-7871.97563501	Eh
Two Electron Energy	3104.98819687	Eh
Potential Energy	-5268.01551152	Eh
Kinetic Energy	2631.00594895	Eh
Virial Ratio	2.00228187
Dispersion correction	-0.018418101	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.48424	-23.24133	0.24291
y	-18.04953	17.65316	-0.39636
z	10.08171	-10.00190	0.07981
μ [Debye]			1.19890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00956256	Eh
Final Single Point Energy	-2637.02798066
CPCM Dielectric	-0.01446243	Eh
Nuclear Repulsion	2129.97787558	Eh
Dispersion correction	-0.018418101	Eh

Report data

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