Prothiofos_CONF547_octanol

Title:	Prothiofos_CONF547_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394064
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_CONF547_octanol
Cl	-1.572824	0.135494	-2.805517
Cl	-5.261117	2.007117	0.625752
S	2.347544	-1.406386	-1.165895
S	0.265568	-2.111244	1.463759
P	1.135500	-0.776542	0.398517
O	0.178755	0.172406	-0.528271
O	1.960187	0.241015	1.312689
C	3.212331	-2.809190	-0.363843
C	4.211071	-2.440946	0.717139
C	5.325844	-1.521256	0.253801
C	-1.076096	0.583628	-0.197699
C	2.677820	1.388045	0.800547
C	-2.020906	0.626320	-1.218181
C	-1.436897	0.986892	1.079360
C	1.889877	2.660584	0.981973
C	-3.310307	1.069793	-0.974984
C	-2.725647	1.423595	1.336884
C	-3.651852	1.459870	0.308853
H	3.713542	-3.299495	-1.201244
H	2.453511	-3.498082	0.006966
H	3.694684	-2.011379	1.578688
H	4.639243	-3.384449	1.068922
H	5.872934	-1.952200	-0.586719
H	4.948078	-0.548383	-0.063021
H	6.041128	-1.347112	1.058121
H	3.604343	1.424178	1.371879
H	2.945948	1.236080	-0.247529
H	-0.719030	0.980096	1.888045
H	0.991537	2.687438	0.366279
H	1.607467	2.814616	2.023541
H	2.516467	3.502458	0.683058
H	-4.033619	1.102354	-1.777979
H	-2.993955	1.734103	2.336968

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	1.720850
Cl2	C18	1.729057
S3	C8	1.832758
S3	P5	2.076810
S4	P5	1.916495
P5	O6	1.635481
P5	O7	1.597261
O6	C11	1.361261
O7	C12	1.446708
C8	H19	1.092178
C8	H20	1.089899
C8	C9	1.517105
C9	C10	1.517640
C9	H22	1.094203
C9	H21	1.092451
C10	H23	1.091556
C10	H24	1.090672
C10	H25	1.090361
C11	C13	1.391356
C11	C14	1.386968
C12	C15	1.507689
C12	H26	1.089115
C12	H27	1.092451
C13	C16	1.385052
C14	H28	1.081365
C14	C17	1.384884
C15	H31	1.091200
C15	H30	1.090112
C15	H29	1.089410
C16	C18	1.384576
C16	H32	1.081222
C17	H33	1.081005
C17	C18	1.384203

Solvation input


CPCM Dielectric	-0.01730778Eh
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	-2637.01068144	Eh
Nuclear Repulsion	2119.46435342	Eh
Electronic Energy	-4756.47503487	Eh
One Electron Energy	-7850.71067164	Eh
Two Electron Energy	3094.23563678	Eh
Potential Energy	-5268.00769404	Eh
Kinetic Energy	2630.99701259	Eh
Virial Ratio	2.00228570
Dispersion correction	-0.018802987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.71139	-39.68635	2.02504
y	-2.18540	3.19239	1.00699
z	10.59957	-10.48351	0.11606
μ [Debye]			5.75609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01068144	Eh
Final Single Point Energy	-2637.02948443
CPCM Dielectric	-0.01730778	Eh
Nuclear Repulsion	2119.46435342	Eh
Dispersion correction	-0.018802987	Eh

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