Prothiofos_CONF288_octanol

Title:	Prothiofos_CONF288_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394192
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_CONF288_octanol
Cl	-0.570166	0.911786	-2.548267
Cl	-4.993729	1.591377	0.418479
S	3.160317	-1.065935	-0.593527
S	1.581160	-0.388988	2.360420
P	1.611992	-0.180275	0.447888
O	0.304727	-0.797642	-0.332302
O	1.672209	1.302568	-0.128772
C	3.419596	-2.603158	0.365635
C	2.321741	-3.642041	0.234597
C	2.049484	-4.088192	-1.190944
C	-0.931266	-0.242693	-0.137782
C	1.737707	2.491971	0.687547
C	-1.462516	0.596380	-1.111834
C	-1.673320	-0.529297	0.996957
C	0.361563	3.008349	1.020260
C	-2.716542	1.162516	-0.947987
C	-2.928014	0.029449	1.173765
C	-3.432703	0.879457	0.203332
H	3.589101	-2.323117	1.405398
H	4.364572	-2.984401	-0.026765
H	2.637526	-4.500218	0.834775
H	1.404070	-3.274999	0.699789
H	1.654608	-3.275831	-1.802112
H	2.957305	-4.455883	-1.673261
H	1.316725	-4.895500	-1.208404
H	2.313905	2.289745	1.591998
H	2.294576	3.212547	0.090266
H	-1.273897	-1.202168	1.743105
H	0.460703	3.935712	1.586607
H	-0.214142	3.227855	0.121043
H	-0.199524	2.303289	1.634828
H	-3.121129	1.816652	-1.708182
H	-3.499308	-0.199721	2.062582

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	1.720206
Cl2	C18	1.729139
S3	P5	2.065490
S3	C8	1.830375
S4	P5	1.924134
P5	O7	1.592164
P5	O6	1.642796
O6	C11	1.368753
O7	C12	1.444073
C8	H19	1.090074
C8	C9	1.517147
C8	H20	1.091927
C9	H21	1.093801
C9	H22	1.092357
C9	C10	1.518335
C10	H25	1.090407
C10	H24	1.091772
C10	H23	1.090589
C11	C14	1.385792
C11	C13	1.391060
C12	H26	1.091298
C12	H27	1.089072
C12	C15	1.507022
C13	C16	1.385618
C14	C17	1.384816
C14	H28	1.081217
C15	H29	1.091137
C15	H31	1.090698
C15	H30	1.090051
C16	H32	1.081425
C16	C18	1.385115
C17	H33	1.081153
C17	C18	1.385267

Solvation input


CPCM Dielectric	-0.01379821Eh
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	-2637.01023785	Eh
Nuclear Repulsion	2164.44247451	Eh
Electronic Energy	-4801.45271236	Eh
One Electron Energy	-7941.01714502	Eh
Two Electron Energy	3139.56443265	Eh
Potential Energy	-5268.02460792	Eh
Kinetic Energy	2631.01437006	Eh
Virial Ratio	2.00227892
Dispersion correction	-0.019575446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.33209	-19.01955	0.31254
y	-12.80359	12.68768	-0.11591
z	7.16156	-6.86376	0.29780
μ [Debye]			1.13615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01023785	Eh
Final Single Point Energy	-2637.0298133
CPCM Dielectric	-0.01379821	Eh
Nuclear Repulsion	2164.44247451	Eh
Dispersion correction	-0.019575446	Eh

Report data

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