Prothiofos_CONF681_octanol

Title:	Prothiofos_CONF681_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394014
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_CONF681_octanol
Cl	-1.667336	-2.331017	0.503620
Cl	-5.245297	1.558910	-0.459805
S	2.896596	-1.125791	0.768744
S	1.228432	1.405984	1.992293
P	1.561559	0.396491	0.398739
O	0.286409	-0.358011	-0.281744
O	2.062317	1.192155	-0.897234
C	3.011335	-2.013942	-0.838450
C	2.118132	-3.238899	-0.906298
C	2.446873	-4.295447	0.133842
C	-0.979616	0.144903	-0.307623
C	3.184169	2.100039	-0.809610
C	-2.020453	-0.714561	0.027819
C	-1.268869	1.447507	-0.684631
C	2.709087	3.528851	-0.851701
C	-3.337594	-0.289163	-0.025511
C	-2.580467	1.889799	-0.728518
C	-3.604039	1.017264	-0.399120
H	4.063920	-2.291406	-0.919860
H	2.805487	-1.312806	-1.646881
H	1.071735	-2.941521	-0.824807
H	2.240068	-3.661761	-1.907919
H	3.484045	-4.624841	0.053178
H	2.292387	-3.927958	1.149168
H	1.812322	-5.173027	0.008764
H	3.765876	1.908523	0.095419
H	3.820436	1.867435	-1.662606
H	-0.478804	2.128821	-0.968889
H	2.093534	3.771436	0.014272
H	3.573283	4.194390	-0.846677
H	2.137296	3.733250	-1.757258
H	-4.138213	-0.969161	0.230200
H	-2.790805	2.908101	-1.024333

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	1.721630
Cl2	C18	1.729390
S3	C8	1.839850
S3	P5	2.058293
S4	P5	1.915585
P5	O7	1.601058
P5	O6	1.630441
O6	C11	1.362502
O7	C12	1.445850
C8	H20	1.089737
C8	H19	1.091581
C8	C9	1.517542
C9	H22	1.094041
C9	C10	1.518636
C9	H21	1.090881
C10	H23	1.091207
C10	H24	1.090780
C10	H25	1.090159
C11	C13	1.390878
C11	C14	1.386571
C12	H26	1.092767
C12	C15	1.506313
C12	H27	1.089285
C13	C16	1.385160
C14	C17	1.384860
C14	H28	1.081293
C15	H30	1.090781
C15	H31	1.090302
C15	H29	1.089799
C16	H32	1.081100
C16	C18	1.384676
C17	H33	1.081059
C17	C18	1.384745

Solvation input


CPCM Dielectric	-0.01676765Eh
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	-2637.01173867	Eh
Nuclear Repulsion	2119.40227003	Eh
Electronic Energy	-4756.41400870	Eh
One Electron Energy	-7850.76592335	Eh
Two Electron Energy	3094.35191465	Eh
Potential Energy	-5268.01667516	Eh
Kinetic Energy	2631.00493649	Eh
Virial Ratio	2.00228308
Dispersion correction	-0.018133155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.10370	-30.65318	1.45052
y	-3.36373	3.39247	0.02875
z	-10.16675	8.07782	-2.08892
μ [Debye]			6.46459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01173867	Eh
Final Single Point Energy	-2637.02987182
CPCM Dielectric	-0.01676765	Eh
Nuclear Repulsion	2119.40227003	Eh
Dispersion correction	-0.018133155	Eh

Report data

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