Prothiofos_CONF405_octanol

Title:	Prothiofos_CONF405_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394136
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_CONF405_octanol
Cl	-1.115653	1.221517	2.566745
Cl	-4.906060	0.830513	-1.216051
S	2.319837	-1.569960	-1.289181
S	3.336551	0.631118	1.113539
P	1.980665	0.125264	-0.142508
O	0.568341	-0.103940	0.654370
O	1.625801	1.111327	-1.341154
C	2.897407	-2.752726	-0.021276
C	1.813879	-3.270274	0.907592
C	2.339994	-4.398076	1.782864
C	-0.690006	0.075680	0.164411
C	1.789523	2.546492	-1.269551
C	-1.607690	0.709560	0.998407
C	-1.101712	-0.352002	-1.089380
C	0.681323	3.214778	-0.496877
C	-2.909825	0.935585	0.585323
C	-2.399212	-0.124704	-1.517863
C	-3.290457	0.524865	-0.680984
H	3.720347	-2.288992	0.525328
H	3.321500	-3.566389	-0.613622
H	1.445296	-2.462280	1.541550
H	0.964249	-3.621347	0.317998
H	2.678712	-5.244730	1.183133
H	3.179564	-4.069929	2.398476
H	1.562236	-4.760685	2.455669
H	2.767068	2.774367	-0.840711
H	1.793699	2.871688	-2.308432
H	-0.422986	-0.879616	-1.745284
H	0.684712	2.931862	0.556509
H	0.826964	4.294966	-0.543313
H	-0.298660	2.993585	-0.920512
H	-3.609019	1.433237	1.243291
H	-2.702336	-0.457089	-2.501053

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	1.721594
Cl2	C18	1.729130
S3	P5	2.074532
S3	C8	1.827596
S4	P5	1.916238
P5	O7	1.592169
P5	O6	1.637745
O6	C11	1.362263
O7	C12	1.446247
C8	H19	1.091355
C8	H20	1.092143
C8	C9	1.518119
C9	H22	1.092128
C9	H21	1.091151
C9	C10	1.521458
C10	H24	1.091575
C10	H25	1.090440
C10	H23	1.091435
C11	C13	1.392658
C11	C14	1.387229
C12	H26	1.091524
C12	H27	1.088597
C12	C15	1.507229
C13	C16	1.384659
C14	H28	1.081321
C14	C17	1.385196
C15	H29	1.090722
C15	H30	1.090951
C15	H31	1.090303
C16	H32	1.081412
C16	C18	1.384596
C17	C18	1.384422
C17	H33	1.081215

Solvation input


CPCM Dielectric	-0.01520196Eh
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	-2637.00951413	Eh
Nuclear Repulsion	2139.62029190	Eh
Electronic Energy	-4776.62980603	Eh
One Electron Energy	-7890.87251212	Eh
Two Electron Energy	3114.24270609	Eh
Potential Energy	-5268.00758982	Eh
Kinetic Energy	2630.99807569	Eh
Virial Ratio	2.00228485
Dispersion correction	-0.019120245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.57504	-19.91821	-0.34317
y	-12.79352	12.37405	-0.41947
z	-1.59285	0.49056	-1.10228
μ [Debye]			3.12212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00951413	Eh
Final Single Point Energy	-2637.02863437
CPCM Dielectric	-0.01520196	Eh
Nuclear Repulsion	2139.6202919	Eh
Dispersion correction	-0.019120245	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License