Prothiofos_CONF73_water

Title:	Prothiofos_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393770
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_CONF73_water
Cl	-1.651889	-0.002821	2.571011
Cl	-4.780827	-0.622896	-1.745408
S	1.837202	-1.168645	-0.831478
S	3.031961	0.754265	1.723708
P	1.843318	0.613899	0.224459
O	0.315424	0.936704	0.687524
O	1.998578	1.687230	-0.947115
C	2.122189	-2.392597	0.500192
C	0.945816	-2.597575	1.435524
C	-0.320997	-3.080007	0.750973
C	-0.842148	0.572527	0.063088
C	3.276584	1.999865	-1.544499
C	-1.881505	0.116094	0.868768
C	-1.037953	0.668070	-1.306328
C	3.272717	3.454775	-1.932003
C	-3.100016	-0.247032	0.321501
C	-2.248267	0.296419	-1.868175
C	-3.267599	-0.159483	-1.050297
H	3.020065	-2.093443	1.039808
H	2.355378	-3.309825	-0.043578
H	1.264996	-3.336716	2.175494
H	0.754839	-1.679737	1.995480
H	-0.160803	-4.041731	0.260987
H	-1.126933	-3.205989	1.473768
H	-0.669124	-2.377159	-0.006900
H	4.078750	1.788951	-0.834319
H	3.411681	1.355491	-2.413678
H	-0.258411	1.045501	-1.952772
H	4.219487	3.697769	-2.413785
H	2.472182	3.681074	-2.636276
H	3.164472	4.098197	-1.059244
H	-3.898695	-0.598869	0.959523
H	-2.386337	0.372000	-2.937448

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	1.721771
Cl2	C18	1.728522
S3	C8	1.831016
S3	P5	2.071836
S4	P5	1.918417
P5	O7	1.596474
P5	O6	1.628832
O6	C11	1.364741
O7	C12	1.444959
C8	H19	1.089431
C8	H20	1.091499
C8	C9	1.516811
C9	H22	1.091993
C9	H21	1.093509
C9	C10	1.518607
C10	H24	1.089879
C10	H25	1.090669
C10	H23	1.091174
C11	C14	1.386639
C11	C13	1.392018
C12	H27	1.090386
C12	H26	1.091930
C12	C15	1.505635
C13	C16	1.384244
C14	C17	1.385156
C14	H28	1.080754
C15	H29	1.089740
C15	H30	1.089985
C15	H31	1.089687
C16	H32	1.081087
C16	C18	1.384767
C17	H33	1.080796
C17	C18	1.384127

Solvation input


CPCM Dielectric	-0.01843340Eh
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	-2636.99786178	Eh
Nuclear Repulsion	2162.53942329	Eh
Electronic Energy	-4799.53728507	Eh
One Electron Energy	-7936.87307762	Eh
Two Electron Energy	3137.33579255	Eh
Potential Energy	-5268.01020231	Eh
Kinetic Energy	2631.01234053	Eh
Virial Ratio	2.00227499
Dispersion correction	-0.019999557	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.07147	-21.63867	0.43280
y	-4.11239	3.41177	-0.70062
z	-7.61053	5.81646	-1.79407
μ [Debye]			5.01763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99786178	Eh
Final Single Point Energy	-2637.01786134
CPCM Dielectric	-0.0184334	Eh
Nuclear Repulsion	2162.53942329	Eh
Dispersion correction	-0.019999557	Eh

Report data

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