Prothiofos_CONF288_water

Title:	Prothiofos_CONF288_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393893
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_CONF288_water
Cl	-0.537260	0.897518	-2.551041
Cl	-4.931688	1.634007	0.444573
S	3.192445	-1.069892	-0.586874
S	1.603478	-0.391278	2.360886
P	1.643474	-0.182232	0.448812
O	0.338964	-0.807324	-0.334657
O	1.710306	1.302076	-0.125368
C	3.429681	-2.615594	0.365806
C	2.308955	-3.629759	0.238480
C	2.010952	-4.054837	-1.188141
C	-0.898481	-0.249909	-0.138305
C	1.696953	2.491113	0.698673
C	-1.427533	0.590487	-1.111581
C	-1.634714	-0.526946	1.002160
C	0.291330	2.954580	0.980928
C	-2.673065	1.172254	-0.940608
C	-2.881195	0.047352	1.186710
C	-3.382423	0.901064	0.217673
H	3.612269	-2.342331	1.404706
H	4.362315	-3.014292	-0.037405
H	2.615266	-4.499726	0.825415
H	1.405168	-3.249378	0.719065
H	1.621996	-3.228763	-1.784071
H	2.907094	-4.430096	-1.685104
H	1.265492	-4.849816	-1.204936
H	2.245228	2.303500	1.622775
H	2.248401	3.233824	0.125248
H	-1.236366	-1.200302	1.748046
H	0.336626	3.884034	1.549633
H	-0.258362	3.153161	0.061103
H	-0.265193	2.228721	1.574859
H	-3.075124	1.829651	-1.699038
H	-3.447910	-0.171309	2.080747

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	1.720145
Cl2	C18	1.728847
S3	P5	2.063952
S3	C8	1.831140
S4	P5	1.923883
P5	O7	1.592897
P5	O6	1.645087
O6	C11	1.371326
O7	C12	1.446731
C8	H19	1.089644
C8	C9	1.516829
C8	H20	1.091488
C9	H21	1.093235
C9	H22	1.092009
C9	C10	1.518139
C10	H25	1.089947
C10	H24	1.091266
C10	H23	1.090329
C11	C14	1.385442
C11	C13	1.390477
C12	H26	1.090765
C12	H27	1.088362
C12	C15	1.506733
C13	C16	1.385292
C14	C17	1.384771
C14	H28	1.080942
C15	H29	1.090579
C15	H31	1.090570
C15	H30	1.089804
C16	C18	1.385044
C16	H32	1.081221
C17	C18	1.385311
C17	H33	1.080870

Solvation input


CPCM Dielectric	-0.01597740Eh
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	-2636.99619440	Eh
Nuclear Repulsion	2170.25571642	Eh
Electronic Energy	-4807.25191082	Eh
One Electron Energy	-7952.70488874	Eh
Two Electron Energy	3145.45297791	Eh
Potential Energy	-5268.02159146	Eh
Kinetic Energy	2631.02539706	Eh
Virial Ratio	2.00226938
Dispersion correction	-0.019884439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.60588	-18.36093	0.24495
y	-12.88831	12.76509	-0.12322
z	7.04329	-6.70687	0.33642
μ [Debye]			1.10317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.9961944	Eh
Final Single Point Energy	-2637.01607884
CPCM Dielectric	-0.0159774	Eh
Nuclear Repulsion	2170.25571642	Eh
Dispersion correction	-0.019884439	Eh

Report data

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