Prothiofos_CONF232_water

Title:	Prothiofos_CONF232_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393904
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_CONF232_water
Cl	-0.433768	1.495715	-2.013192
Cl	-4.420885	-1.758903	-0.474732
S	2.199688	-0.934513	-0.859967
S	2.360237	-0.563558	2.540690
P	2.056859	0.266457	0.837559
O	0.605648	1.018384	0.667549
O	3.009948	1.512476	0.586297
C	2.309584	-2.627831	-0.168008
C	0.984602	-3.226947	0.258852
C	-0.048037	-3.318562	-0.850484
C	-0.552628	0.338931	0.417508
C	3.035014	2.263246	-0.654314
C	-1.164670	0.490532	-0.822353
C	-1.150155	-0.455144	1.382596
C	2.490434	3.650606	-0.440435
C	-2.361325	-0.146983	-1.104005
C	-2.342061	-1.106754	1.112656
C	-2.934355	-0.947682	-0.129060
H	3.033135	-2.616909	0.645561
H	2.747857	-3.197830	-0.989560
H	1.208727	-4.229124	0.635407
H	0.585101	-2.667109	1.106067
H	-0.951897	-3.815272	-0.497194
H	-0.337494	-2.332921	-1.216931
H	0.332043	-3.889838	-1.699426
H	4.078672	2.289607	-0.963856
H	2.476738	1.747441	-1.438119
H	-0.688772	-0.559950	2.355191
H	1.437672	3.635599	-0.161200
H	3.050591	4.185725	0.325932
H	2.582315	4.209965	-1.371706
H	-2.830082	-0.022502	-2.070559
H	-2.799226	-1.727376	1.870344

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	1.721252
Cl2	C18	1.728392
S3	C8	1.832542
S3	P5	2.084304
S4	P5	1.918754
P5	O6	1.643262
P5	O7	1.588734
O6	C11	1.365936
O7	C12	1.450310
C8	H20	1.091755
C8	C9	1.515496
C8	H19	1.088825
C9	H21	1.093794
C9	H22	1.091235
C9	C10	1.518342
C10	H25	1.091567
C10	H24	1.090668
C10	H23	1.090182
C11	C13	1.390983
C11	C14	1.385276
C12	C15	1.505682
C12	H26	1.088914
C12	H27	1.091823
C13	C16	1.384824
C14	H28	1.081573
C14	C17	1.384956
C15	H30	1.089700
C15	H29	1.089268
C15	H31	1.090225
C16	C18	1.385641
C16	H32	1.081414
C17	C18	1.384910
C17	H33	1.080862

Solvation input


CPCM Dielectric	-0.01756016Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2636.99624488	Eh
Nuclear Repulsion	2204.23864693	Eh
Electronic Energy	-4841.23489181	Eh
One Electron Energy	-8020.11309274	Eh
Two Electron Energy	3178.87820092	Eh
Potential Energy	-5268.00896979	Eh
Kinetic Energy	2631.01272490	Eh
Virial Ratio	2.00227423
Dispersion correction	-0.021632348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.97051	-15.12939	-0.15888
y	-5.85061	5.38987	-0.46074
z	-0.57975	-0.71391	-1.29365
μ [Debye]			3.51382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99624488	Eh
Final Single Point Energy	-2637.01787723
CPCM Dielectric	-0.01756016	Eh
Nuclear Repulsion	2204.23864693	Eh
Dispersion correction	-0.021632348	Eh

Report data

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