Prothiofos_CONF79_octanol

Title:	Prothiofos_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393983
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_CONF79_octanol
Cl	-0.978958	2.648568	-0.345464
Cl	-5.407138	-0.343153	0.178142
S	2.900195	-1.211768	-0.443042
S	0.971102	0.338954	1.901128
P	1.517786	0.251016	0.064151
O	0.307532	0.062117	-1.018518
O	2.191572	1.524864	-0.620111
C	2.625821	-2.481295	0.843353
C	1.348777	-3.284593	0.690521
C	1.235215	-4.029746	-0.627435
C	-1.011047	-0.026295	-0.685192
C	3.274085	2.218816	0.034274
C	-1.747722	1.109794	-0.366287
C	-1.641129	-1.258910	-0.729370
C	4.066342	2.952289	-1.015652
C	-3.103297	1.018127	-0.095298
C	-2.996085	-1.365938	-0.466919
C	-3.713287	-0.224344	-0.147685
H	2.676860	-1.987681	1.814071
H	3.504591	-3.124010	0.758261
H	1.329974	-3.997875	1.519317
H	0.484782	-2.632684	0.838398
H	1.193215	-3.348006	-1.478009
H	2.087026	-4.695628	-0.780255
H	0.332369	-4.640876	-0.651082
H	2.848917	2.909482	0.764178
H	3.911889	1.511788	0.570988
H	-1.068246	-2.139907	-0.988649
H	4.864125	3.516078	-0.531518
H	4.525045	2.262652	-1.724537
H	3.445669	3.659885	-1.565898
H	-3.669616	1.906100	0.150049
H	-3.479647	-2.331944	-0.510839

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	1.720249
Cl2	C18	1.728991
S3	P5	2.075581
S3	C8	1.828057
S4	P5	1.918614
P5	O7	1.595271
P5	O6	1.634800
O6	C11	1.362928
O7	C12	1.442783
C8	H20	1.092044
C8	H19	1.090208
C8	C9	1.516406
C9	C10	1.518274
C9	H21	1.093630
C9	H22	1.092401
C10	H24	1.091941
C10	H25	1.090491
C10	H23	1.090876
C11	C13	1.391075
C11	C14	1.385025
C12	H27	1.093044
C12	H26	1.091122
C12	C15	1.505988
C13	C16	1.385432
C14	H28	1.082394
C14	C17	1.384284
C15	H30	1.090195
C15	H31	1.090274
C15	H29	1.090276
C16	C18	1.385123
C16	H32	1.081392
C17	C18	1.385470
C17	H33	1.081170

Solvation input


CPCM Dielectric	-0.01615254Eh
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	-2637.01058290	Eh
Nuclear Repulsion	2147.21483348	Eh
Electronic Energy	-4784.22541639	Eh
One Electron Energy	-7906.71016008	Eh
Two Electron Energy	3122.48474370	Eh
Potential Energy	-5268.03390712	Eh
Kinetic Energy	2631.02332422	Eh
Virial Ratio	2.00227564
Dispersion correction	-0.018343746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.07265	-27.96710	1.10554
y	-15.86814	14.81351	-1.05463
z	-1.11553	0.96397	-0.15156
μ [Debye]			3.90266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.0105829	Eh
Final Single Point Energy	-2637.02892665
CPCM Dielectric	-0.01615254	Eh
Nuclear Repulsion	2147.21483348	Eh
Dispersion correction	-0.018343746	Eh

Report data

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