Prothiofos_CONF156_octanol

Title:	Prothiofos_CONF156_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394250
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_CONF156_octanol
Cl	-1.445589	-1.779197	-1.717723
Cl	-5.428481	0.926638	0.663255
S	2.855889	-0.564884	-0.977361
S	1.031456	0.003932	1.882186
P	1.455091	0.524399	0.082245
O	0.184856	0.489708	-0.948985
O	1.958424	2.020047	-0.158760
C	2.339960	-2.281129	-0.581524
C	3.094387	-2.865525	0.596665
C	2.622582	-4.280556	0.894357
C	-1.109394	0.619813	-0.539520
C	2.760630	2.748650	0.794864
C	-2.003251	-0.396860	-0.855169
C	-1.561541	1.734343	0.149981
C	4.190939	2.273971	0.835260
C	-3.338566	-0.305843	-0.497116
C	-2.890676	1.835208	0.523641
C	-3.766487	0.811631	0.199430
H	2.531561	-2.845407	-1.495384
H	1.261520	-2.300151	-0.420884
H	4.165113	-2.865213	0.380258
H	2.947160	-2.232383	1.473300
H	1.561124	-4.300094	1.147751
H	2.771825	-4.943537	0.040363
H	3.169473	-4.702768	1.737893
H	2.703019	3.783433	0.460858
H	2.294180	2.685410	1.779858
H	-0.880484	2.540462	0.388006
H	4.649783	2.293039	-0.153558
H	4.762530	2.943151	1.479705
H	4.281872	1.267610	1.244158
H	-4.026067	-1.100647	-0.751295
H	-3.232051	2.707836	1.062899

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	1.722162
Cl2	C18	1.729331
S3	C8	1.835311
S3	P5	2.066770
S4	P5	1.920974
P5	O7	1.596368
P5	O6	1.636501
O6	C11	1.363698
O7	C12	1.443536
C8	C9	1.516182
C8	H19	1.090991
C8	H20	1.090504
C9	H22	1.091345
C9	C10	1.521030
C9	H21	1.092376
C10	H25	1.090370
C10	H24	1.091386
C10	H23	1.091459
C11	C14	1.386371
C11	C13	1.390050
C12	C15	1.507560
C12	H26	1.088878
C12	H27	1.091690
C13	C16	1.385479
C14	H28	1.081814
C14	C17	1.384339
C15	H31	1.090059
C15	H30	1.090792
C15	H29	1.090258
C16	H32	1.081193
C16	C18	1.384572
C17	H33	1.081118
C17	C18	1.385593

Solvation input


CPCM Dielectric	-0.01497708Eh
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	-2637.01078439	Eh
Nuclear Repulsion	2119.05985329	Eh
Electronic Energy	-4756.07063768	Eh
One Electron Energy	-7850.28292449	Eh
Two Electron Energy	3094.21228681	Eh
Potential Energy	-5268.01934089	Eh
Kinetic Energy	2631.00855650	Eh
Virial Ratio	2.00228134
Dispersion correction	-0.017845677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.21140	-34.13809	1.07330
y	-5.89654	6.40453	0.50799
z	9.05976	-9.02160	0.03816
μ [Debye]			3.01981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01078439	Eh
Final Single Point Energy	-2637.02863006
CPCM Dielectric	-0.01497708	Eh
Nuclear Repulsion	2119.05985329	Eh
Dispersion correction	-0.017845677	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License