Prothiofos_CONF16_octanol

Title:	Prothiofos_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394246
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_CONF16_octanol
Cl	-1.718844	-0.371682	2.485758
Cl	-4.950371	-0.306044	-1.802748
S	1.676272	-0.881866	-1.086110
S	2.923999	0.711541	1.677907
P	1.694979	0.746462	0.206158
O	0.169486	0.943952	0.752145
O	1.788006	1.974854	-0.809054
C	2.125652	-2.252285	0.035592
C	1.036374	-2.644758	1.014161
C	1.454949	-3.852353	1.839061
C	-0.989122	0.654116	0.100682
C	3.021957	2.644325	-1.143436
C	-1.993265	0.026404	0.832927
C	-1.228423	0.990968	-1.223558
C	3.867936	1.861427	-2.115876
C	-3.217116	-0.268565	0.256305
C	-2.444976	0.694405	-1.814542
C	-3.428517	0.064346	-1.071435
H	3.053928	-1.983816	0.542069
H	2.353327	-3.073852	-0.647877
H	0.820987	-1.808745	1.681784
H	0.115134	-2.862575	0.469825
H	0.673530	-4.127189	2.548145
H	1.648470	-4.721576	1.207954
H	2.361769	-3.648276	2.411376
H	2.707585	3.592103	-1.576955
H	3.572682	2.861185	-0.226137
H	-0.476432	1.503299	-1.807768
H	3.309953	1.597637	-3.014621
H	4.712604	2.481565	-2.418905
H	4.270885	0.950159	-1.674198
H	-3.987928	-0.753304	0.839689
H	-2.616413	0.961912	-2.848022

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	1.722100
Cl2	C18	1.728597
S3	C8	1.827076
S3	P5	2.078884
S4	P5	1.917747
P5	O7	1.596326
P5	O6	1.632248
O6	C11	1.360434
O7	C12	1.443135
C8	H19	1.091005
C8	H20	1.092675
C8	C9	1.515968
C9	C10	1.521168
C9	H21	1.091343
C9	H22	1.091984
C10	H25	1.091565
C10	H24	1.091465
C10	H23	1.090390
C11	C13	1.392303
C11	C14	1.387208
C12	H26	1.088601
C12	H27	1.091679
C12	C15	1.508061
C13	C16	1.384670
C14	C17	1.384635
C14	H28	1.081330
C15	H31	1.089888
C15	H30	1.090808
C15	H29	1.090263
C16	H32	1.081416
C16	C18	1.385068
C17	H33	1.081218
C17	C18	1.384390

Solvation input


CPCM Dielectric	-0.01528212Eh
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	-2637.01061407	Eh
Nuclear Repulsion	2140.91743249	Eh
Electronic Energy	-4777.92804656	Eh
One Electron Energy	-7893.71016559	Eh
Two Electron Energy	3115.78211903	Eh
Potential Energy	-5268.01120145	Eh
Kinetic Energy	2631.00058739	Eh
Virial Ratio	2.00228431
Dispersion correction	-0.018648937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.58171	-28.04645	0.53526
y	-8.37091	8.11128	-0.25964
z	-5.49283	3.81426	-1.67857
μ [Debye]			4.52663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01061407	Eh
Final Single Point Energy	-2637.029263
CPCM Dielectric	-0.01528212	Eh
Nuclear Repulsion	2140.91743249	Eh
Dispersion correction	-0.018648937	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License