Prothiofos_CONF472_octanol

Title:	Prothiofos_CONF472_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394104
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_CONF472_octanol
Cl	-1.858967	-1.827572	-1.290205
Cl	-5.354217	1.718702	0.737513
S	2.529410	-1.174109	-1.095876
S	0.894171	-0.278319	1.779107
P	1.338892	0.145595	-0.040419
O	0.051755	0.337629	-1.028105
O	2.073796	1.530295	-0.343624
C	2.110612	-2.793485	-0.338031
C	3.036857	-3.181498	0.798868
C	4.487098	-3.360889	0.383167
C	-1.186623	0.675179	-0.568404
C	3.249011	1.928285	0.398914
C	-2.206947	-0.263542	-0.661185
C	-1.455970	1.931378	-0.050570
C	2.906652	3.026291	1.372128
C	-3.496684	0.051521	-0.266171
C	-2.737794	2.258523	0.357214
C	-3.746772	1.315244	0.242997
H	2.178149	-3.503521	-1.163862
H	1.068350	-2.770323	-0.022120
H	2.959033	-2.443716	1.599603
H	2.654926	-4.121365	1.208841
H	4.924930	-2.429237	0.020436
H	5.091708	-3.694562	1.227176
H	4.587009	-4.106167	-0.408613
H	3.689545	1.071274	0.914734
H	3.968966	2.267285	-0.345665
H	-0.664298	2.666163	0.023755
H	2.476954	3.889879	0.864566
H	2.207206	2.683600	2.133812
H	3.816196	3.354298	1.875426
H	-4.286633	-0.682070	-0.351638
H	-2.940321	3.241496	0.759223

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	1.721321
Cl2	C18	1.729510
S3	C8	1.836328
S3	P5	2.067109
S4	P5	1.920457
P5	O6	1.633745
P5	O7	1.596688
O6	C11	1.363395
O7	C12	1.445991
C8	C9	1.516912
C8	H19	1.091196
C8	H20	1.089333
C9	H21	1.091584
C9	H22	1.094212
C9	C10	1.519272
C10	H25	1.091942
C10	H23	1.091442
C10	H24	1.090524
C11	C14	1.385184
C11	C13	1.389556
C12	H26	1.092981
C12	H27	1.089795
C12	C15	1.506643
C13	C16	1.385180
C14	H28	1.082672
C14	C17	1.384335
C15	H31	1.090031
C15	H30	1.089415
C15	H29	1.089974
C16	H32	1.081425
C16	C18	1.385205
C17	C18	1.385950
C17	H33	1.081140

Solvation input


CPCM Dielectric	-0.01509060Eh
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	-2637.01097797	Eh
Nuclear Repulsion	2115.94020250	Eh
Electronic Energy	-4752.95118046	Eh
One Electron Energy	-7844.16343643	Eh
Two Electron Energy	3091.21225597	Eh
Potential Energy	-5268.01982205	Eh
Kinetic Energy	2631.00884409	Eh
Virial Ratio	2.00228131
Dispersion correction	-0.017685077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.00558	-37.66974	1.33583
y	-4.16033	4.41887	0.25855
z	8.32903	-8.31115	0.01789
μ [Debye]			3.45873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01097797	Eh
Final Single Point Energy	-2637.02866304
CPCM Dielectric	-0.0150906	Eh
Nuclear Repulsion	2115.9402025	Eh
Dispersion correction	-0.017685077	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License