Prothiofos_CONF470_octanol

Title:	Prothiofos_CONF470_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394105
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_CONF470_octanol
Cl	-1.199658	2.979015	-0.839274
Cl	-5.361879	-0.145707	0.509696
S	2.102941	-1.650847	-1.070106
S	1.229205	-0.048638	1.838027
P	1.555923	0.061321	-0.051993
O	0.265733	0.493052	-0.962395
O	2.627418	1.132688	-0.542373
C	3.352544	-2.366134	0.072065
C	2.773373	-3.394709	1.023852
C	2.184914	-4.611296	0.331082
C	-1.029564	0.306453	-0.584492
C	2.827304	2.385090	0.157952
C	-1.854721	1.421777	-0.507080
C	-1.549169	-0.948803	-0.312479
C	4.082764	2.320402	0.988157
C	-3.194773	1.290413	-0.181167
C	-2.883205	-1.094616	0.027317
C	-3.693462	0.027326	0.090274
H	3.846580	-1.553306	0.604482
H	4.099038	-2.813241	-0.585893
H	3.589228	-3.706628	1.682484
H	2.025674	-2.921687	1.663087
H	1.319248	-4.352429	-0.280890
H	2.917577	-5.096203	-0.316884
H	1.852740	-5.349077	1.062304
H	2.900459	3.144741	-0.619306
H	1.959563	2.623419	0.775806
H	-0.918983	-1.826209	-0.379495
H	4.244041	3.284069	1.473360
H	4.006765	1.562038	1.767652
H	4.958048	2.104500	0.374635
H	-3.831126	2.163104	-0.130956
H	-3.279348	-2.078510	0.236315

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	1.721758
Cl2	C18	1.729009
S3	C8	1.837851
S3	P5	2.065745
S4	P5	1.921200
P5	O6	1.637014
P5	O7	1.592608
O6	C11	1.362140
O7	C12	1.448765
C8	H19	1.090059
C8	H20	1.090902
C8	C9	1.516346
C9	C10	1.518650
C9	H21	1.093942
C9	H22	1.091524
C10	H24	1.091691
C10	H25	1.090571
C10	H23	1.091283
C11	C13	1.389541
C11	C14	1.385514
C12	H27	1.091567
C12	H26	1.089289
C12	C15	1.506521
C13	C16	1.385357
C14	H28	1.082343
C14	C17	1.384332
C15	H31	1.090479
C15	H29	1.090911
C15	H30	1.090185
C16	C18	1.384832
C16	H32	1.081229
C17	C18	1.385364
C17	H33	1.081044

Solvation input


CPCM Dielectric	-0.01480442Eh
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	-2637.00994615	Eh
Nuclear Repulsion	2112.48364911	Eh
Electronic Energy	-4749.49359526	Eh
One Electron Energy	-7837.11362171	Eh
Two Electron Energy	3087.62002645	Eh
Potential Energy	-5268.02837116	Eh
Kinetic Energy	2631.01842501	Eh
Virial Ratio	2.00227726
Dispersion correction	-0.017582703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.88923	-33.54495	1.34428
y	-17.77240	17.24222	-0.53018
z	7.07818	-7.10821	-0.03003
μ [Debye]			3.67381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00994615	Eh
Final Single Point Energy	-2637.02752885
CPCM Dielectric	-0.01480442	Eh
Nuclear Repulsion	2112.48364911	Eh
Dispersion correction	-0.017582703	Eh

Report data

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