Prothiofos_CONF1_octanol

Title:	Prothiofos_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394282
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_CONF1_octanol
Cl	-0.994594	2.601989	-0.565231
Cl	-5.388699	-0.332612	0.385003
S	2.926668	-1.175058	-0.541208
S	1.062240	0.474478	1.800818
P	1.533092	0.281889	-0.049837
O	0.280908	-0.046289	-1.053228
O	2.131406	1.534732	-0.835420
C	2.685520	-2.410256	0.786810
C	1.402343	-3.213537	0.708720
C	1.229398	-3.994676	-0.580458
C	-1.026531	-0.094026	-0.671653
C	2.866403	2.589519	-0.179056
C	-1.754964	1.064926	-0.424858
C	-1.659299	-1.323936	-0.593262
C	4.278060	2.190623	0.169505
C	-3.099981	0.997090	-0.097381
C	-3.002910	-1.408656	-0.272205
C	-3.709374	-0.244070	-0.020134
H	2.777285	-1.893370	1.741811
H	3.558309	-3.059130	0.684327
H	1.417508	-3.904226	1.557510
H	0.545861	-2.556750	0.877712
H	1.154813	-3.337632	-1.448001
H	2.069646	-4.671082	-0.749894
H	0.323402	-4.600875	-0.547428
H	2.859772	3.410241	-0.894778
H	2.318821	2.913061	0.708036
H	-1.097832	-2.224756	-0.803136
H	4.311944	1.419129	0.939060
H	4.826919	1.837049	-0.703297
H	4.800535	3.065950	0.558483
H	-3.659198	1.903220	0.091635
H	-3.483874	-2.375365	-0.219877

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	1.720590
Cl2	C18	1.729771
S3	P5	2.075137
S3	C8	1.829617
S4	P5	1.919301
P5	O7	1.595223
P5	O6	1.637821
O6	C11	1.362819
O7	C12	1.443471
C8	C9	1.515883
C8	H19	1.089779
C8	H20	1.092383
C9	C10	1.517257
C9	H21	1.094407
C9	H22	1.092469
C10	H24	1.091902
C10	H25	1.090595
C10	H23	1.090826
C11	C13	1.390932
C11	C14	1.385359
C12	C15	1.507776
C12	H27	1.091539
C12	H26	1.088984
C13	C16	1.385970
C14	C17	1.384032
C14	H28	1.082021
C15	H29	1.090214
C15	H31	1.091092
C15	H30	1.089974
C16	C18	1.384848
C16	H32	1.081445
C17	C18	1.385241
C17	H33	1.081014

Solvation input


CPCM Dielectric	-0.01556433Eh
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	-2637.00877082	Eh
Nuclear Repulsion	2160.08016877	Eh
Electronic Energy	-4797.08893960	Eh
One Electron Energy	-7932.43303510	Eh
Two Electron Energy	3135.34409551	Eh
Potential Energy	-5268.02701103	Eh
Kinetic Energy	2631.01824020	Eh
Virial Ratio	2.00227689
Dispersion correction	-0.019087241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.76916	-27.84092	0.92823
y	-16.64563	15.76400	-0.88163
z	2.20841	-2.23730	-0.02889
μ [Debye]			3.25481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00877082	Eh
Final Single Point Energy	-2637.02785806
CPCM Dielectric	-0.01556433	Eh
Nuclear Repulsion	2160.08016877	Eh
Dispersion correction	-0.019087241	Eh

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