Prothiofos_CONF308_octanol

Title:	Prothiofos_CONF308_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394183
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_CONF308_octanol
Cl	-0.551146	1.070393	-2.530519
Cl	-5.054996	1.515062	0.356059
S	3.156279	-1.104908	-0.509462
S	1.451144	-0.352904	2.349089
P	1.573789	-0.177998	0.437221
O	0.290171	-0.768632	-0.396643
O	1.666311	1.291206	-0.167257
C	3.338148	-2.640284	0.468821
C	2.251265	-3.675646	0.249137
C	2.099312	-4.121978	-1.194168
C	-0.954548	-0.231839	-0.201779
C	2.048410	2.458922	0.588255
C	-1.469497	0.662587	-1.134195
C	-1.724246	-0.599675	0.890192
C	0.837403	3.304566	0.882690
C	-2.735237	1.202364	-0.969388
C	-2.990852	-0.069087	1.067205
C	-3.479282	0.836812	0.140212
H	3.425361	-2.360346	1.518753
H	4.310276	-3.025035	0.153236
H	2.511432	-4.534580	0.874473
H	1.298912	-3.303299	0.633629
H	3.047108	-4.477708	-1.602817
H	1.380001	-4.937791	-1.272015
H	1.745023	-3.312600	-1.833442
H	2.556265	2.166171	1.508823
H	2.765800	2.992851	-0.033647
H	-1.336885	-1.316440	1.600809
H	1.150672	4.207293	1.408792
H	0.330421	3.611015	-0.032510
H	0.125459	2.777398	1.517968
H	-3.128054	1.898232	-1.697921
H	-3.583211	-0.363310	1.922370

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	1.720289
Cl2	C18	1.729013
S3	P5	2.063891
S3	C8	1.829616
S4	P5	1.923765
P5	O7	1.591388
P5	O6	1.640687
O6	C11	1.369469
O7	C12	1.442345
C8	H19	1.090105
C8	H20	1.092090
C8	C9	1.517086
C9	H22	1.092453
C9	H21	1.093846
C9	C10	1.518365
C10	H23	1.091721
C10	H25	1.090543
C10	H24	1.090422
C11	C14	1.385691
C11	C13	1.390888
C12	H26	1.091359
C12	H27	1.089262
C12	C15	1.506102
C13	C16	1.385864
C14	C17	1.384611
C14	H28	1.081100
C15	H29	1.090796
C15	H31	1.090114
C15	H30	1.090199
C16	H32	1.081341
C16	C18	1.385079
C17	H33	1.081094
C17	C18	1.385111

Solvation input


CPCM Dielectric	-0.01377437Eh
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	-2637.01083109	Eh
Nuclear Repulsion	2152.74393544	Eh
Electronic Energy	-4789.75476652	Eh
One Electron Energy	-7917.73135995	Eh
Two Electron Energy	3127.97659343	Eh
Potential Energy	-5268.03327515	Eh
Kinetic Energy	2631.02244407	Eh
Virial Ratio	2.00227607
Dispersion correction	-0.018693948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.21171	-20.65970	0.55200
y	-12.71963	12.51392	-0.20571
z	6.82722	-6.56716	0.26006
μ [Debye]			1.63675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01083109	Eh
Final Single Point Energy	-2637.02952503
CPCM Dielectric	-0.01377437	Eh
Nuclear Repulsion	2152.74393544	Eh
Dispersion correction	-0.018693948	Eh

Report data

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