Prothiofos_CONF51_octanol

Title:	Prothiofos_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394081
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_CONF51_octanol
Cl	-1.615522	0.153253	2.573811
Cl	-4.837275	-0.755369	-1.622259
S	1.766503	-1.169316	-0.887307
S	3.039354	0.821934	1.572444
P	1.810271	0.650547	0.110581
O	0.294416	0.998308	0.592650
O	1.935381	1.675659	-1.106792
C	2.125909	-2.342941	0.470578
C	0.986411	-2.536282	1.453067
C	-0.285994	-3.085794	0.832827
C	-0.873416	0.594912	0.019302
C	3.189880	1.909044	-1.785364
C	-1.886578	0.169055	0.873910
C	-1.106819	0.618449	-1.347756
C	3.833115	3.181323	-1.297165
C	-3.111847	-0.241623	0.377176
C	-2.324682	0.200129	-1.858284
C	-3.315366	-0.230002	-0.992396
H	3.036803	-2.008499	0.967089
H	2.359446	-3.274416	-0.049494
H	1.349153	-3.228595	2.218168
H	0.784987	-1.598467	1.974806
H	-0.113442	-4.064821	0.381462
H	-1.065602	-3.202921	1.585958
H	-0.679424	-2.429850	0.054850
H	3.859371	1.054479	-1.659395
H	2.938028	1.974699	-2.843147
H	-0.349613	0.972399	-2.033542
H	4.722610	3.382733	-1.895249
H	3.161416	4.033895	-1.402594
H	4.139161	3.104016	-0.254421
H	-3.889132	-0.570534	1.053110
H	-2.489326	0.216536	-2.926640

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	1.721448
Cl2	C18	1.728857
S3	C8	1.830415
S3	P5	2.075957
S4	P5	1.917567
P5	O7	1.596404
P5	O6	1.628234
O6	C11	1.362090
O7	C12	1.445232
C8	H19	1.090001
C8	H20	1.092090
C8	C9	1.516945
C9	H22	1.091916
C9	H21	1.093736
C9	C10	1.518445
C10	H23	1.091787
C10	H24	1.090281
C10	H25	1.091008
C11	C14	1.387039
C11	C13	1.392195
C12	H26	1.092871
C12	H27	1.089332
C12	C15	1.506912
C13	C16	1.384444
C14	C17	1.385215
C14	H28	1.081177
C15	H30	1.090492
C15	H31	1.089475
C15	H29	1.090629
C16	C18	1.384660
C16	H32	1.081315
C17	H33	1.081093
C17	C18	1.384279

Solvation input


CPCM Dielectric	-0.01574872Eh
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	-2637.01035360	Eh
Nuclear Repulsion	2166.18284824	Eh
Electronic Energy	-4803.19320184	Eh
One Electron Energy	-7944.14587934	Eh
Two Electron Energy	3140.95267750	Eh
Potential Energy	-5268.01748336	Eh
Kinetic Energy	2631.00712976	Eh
Virial Ratio	2.00228172
Dispersion correction	-0.020151882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.55219	-23.10737	0.44482
y	-5.12268	4.38797	-0.73471
z	-6.14454	4.46698	-1.67756
μ [Debye]			4.79038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.0103536	Eh
Final Single Point Energy	-2637.03050548
CPCM Dielectric	-0.01574872	Eh
Nuclear Repulsion	2166.18284824	Eh
Dispersion correction	-0.020151882	Eh

Report data

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