Prothiofos_CONF717_octanol

Title:	Prothiofos_CONF717_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394002
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_CONF717_octanol
Cl	-1.148595	-1.543432	-1.843812
Cl	-5.452109	0.983008	0.124085
S	1.486846	-1.862639	0.776225
S	1.065961	0.953273	2.411149
P	1.425483	0.192355	0.685935
O	0.361643	0.599192	-0.501748
O	2.769525	0.600497	-0.058067
C	2.083049	-2.410074	-0.877350
C	3.437275	-3.094892	-0.798677
C	4.592352	-2.194453	-0.398467
C	-0.987122	0.680490	-0.318980
C	3.388584	1.899089	0.080402
C	-1.820366	-0.270238	-0.899655
C	-1.551248	1.739471	0.377314
C	2.687489	2.967467	-0.720832
C	-3.197183	-0.183948	-0.767346
C	-2.924596	1.839605	0.516950
C	-3.735727	0.869700	-0.048742
H	2.098304	-1.564688	-1.563481
H	1.327554	-3.106006	-1.237269
H	3.374142	-3.950316	-0.121498
H	3.625502	-3.512517	-1.792322
H	5.527829	-2.754698	-0.397923
H	4.709901	-1.361030	-1.092639
H	4.458912	-1.783162	0.602868
H	3.435160	2.164367	1.138537
H	4.407320	1.751224	-0.273149
H	-0.914029	2.501808	0.803339
H	2.595029	2.688813	-1.770603
H	1.696305	3.196251	-0.329050
H	3.277614	3.883255	-0.669702
H	-3.833717	-0.929835	-1.223379
H	-3.351263	2.671334	1.060332

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	1.721549
Cl2	C18	1.728778
S3	P5	2.057892
S3	C8	1.841047
S4	P5	1.919535
P5	O6	1.645559
P5	O7	1.589518
O6	C11	1.363518
O7	C12	1.445250
C8	C9	1.519570
C8	H19	1.088892
C8	H20	1.088410
C9	C10	1.518276
C9	H22	1.094153
C9	H21	1.092844
C10	H24	1.091002
C10	H25	1.090705
C10	H23	1.090409
C11	C14	1.387265
C11	C13	1.391173
C12	H27	1.088433
C12	H26	1.091875
C12	C15	1.508291
C13	C16	1.385849
C14	C17	1.384056
C14	H28	1.081066
C15	H30	1.090083
C15	H31	1.090656
C15	H29	1.090053
C16	H32	1.081429
C16	C18	1.384412
C17	H33	1.081241
C17	C18	1.385156

Solvation input


CPCM Dielectric	-0.01569903Eh
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	-2637.00969992	Eh
Nuclear Repulsion	2138.82401137	Eh
Electronic Energy	-4775.83371128	Eh
One Electron Energy	-7889.71105054	Eh
Two Electron Energy	3113.87733926	Eh
Potential Energy	-5268.00891059	Eh
Kinetic Energy	2630.99921067	Eh
Virial Ratio	2.00228449
Dispersion correction	-0.018703267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.03421	-36.79764	1.23657
y	0.58181	-0.26038	0.32142
z	-4.85513	3.32961	-1.52552
μ [Debye]			5.05788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00969992	Eh
Final Single Point Energy	-2637.02840318
CPCM Dielectric	-0.01569903	Eh
Nuclear Repulsion	2138.82401137	Eh
Dispersion correction	-0.018703267	Eh

Report data

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