Prothiofos_CONF308_water

Title:	Prothiofos_CONF308_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393887
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_CONF308_water
Cl	-0.589667	1.224704	-2.435408
Cl	-5.120862	1.504476	0.423416
S	3.090293	-1.112606	-0.542208
S	1.392463	-0.440832	2.344813
P	1.518070	-0.206283	0.440101
O	0.225498	-0.755936	-0.409249
O	1.610797	1.279852	-0.119089
C	3.350512	-2.628488	0.446087
C	2.306986	-3.709387	0.240078
C	2.196009	-4.194823	-1.194493
C	-1.015899	-0.211935	-0.188328
C	2.046798	2.421120	0.646297
C	-1.518449	0.738585	-1.071121
C	-1.794113	-0.634573	0.877382
C	0.913645	3.407769	0.754638
C	-2.784771	1.270946	-0.887824
C	-3.061622	-0.111700	1.072491
C	-3.540890	0.842829	0.190677
H	3.429368	-2.333873	1.492590
H	4.336739	-2.971889	0.128051
H	2.591908	-4.541995	0.888383
H	1.336552	-3.361987	0.601741
H	3.153320	-4.570620	-1.559828
H	1.470662	-5.004483	-1.273715
H	1.871883	-3.398464	-1.865576
H	2.387121	2.106260	1.634087
H	2.898847	2.843590	0.114956
H	-1.414443	-1.390207	1.550913
H	1.259380	4.292554	1.289590
H	0.564749	3.725222	-0.228148
H	0.072621	2.985297	1.305322
H	-3.169618	2.007794	-1.579231
H	-3.662781	-0.450298	1.904590

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	1.720531
Cl2	C18	1.728657
S3	P5	2.063550
S3	C8	1.828207
S4	P5	1.923205
P5	O7	1.590562
P5	O6	1.641419
O6	C11	1.373248
O7	C12	1.441668
C8	H19	1.090039
C8	H20	1.091657
C8	C9	1.516486
C9	H22	1.092350
C9	H21	1.093031
C9	C10	1.518538
C10	H23	1.091392
C10	H25	1.090687
C10	H24	1.089933
C11	C14	1.385633
C11	C13	1.391175
C12	H26	1.091185
C12	H27	1.089400
C12	C15	1.506403
C13	C16	1.385849
C14	C17	1.384934
C14	H28	1.081099
C15	H29	1.090207
C15	H31	1.090439
C15	H30	1.090125
C16	H32	1.081247
C16	C18	1.384978
C17	H33	1.080939
C17	C18	1.385070

Solvation input


CPCM Dielectric	-0.01577855Eh
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	-2636.99647745	Eh
Nuclear Repulsion	2147.01807516	Eh
Electronic Energy	-4784.01455261	Eh
One Electron Energy	-7906.40516487	Eh
Two Electron Energy	3122.39061226	Eh
Potential Energy	-5268.02247651	Eh
Kinetic Energy	2631.02599905	Eh
Virial Ratio	2.00226926
Dispersion correction	-0.018393234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.27105	-21.62764	0.64341
y	-13.02036	12.79974	-0.22062
z	6.17508	-5.88094	0.29414
μ [Debye]			1.88363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99647745	Eh
Final Single Point Energy	-2637.01487069
CPCM Dielectric	-0.01577855	Eh
Nuclear Repulsion	2147.01807516	Eh
Dispersion correction	-0.018393234	Eh

Report data

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