Prothiofos_CONF132_water

Title:	Prothiofos_CONF132_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393958
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_CONF132_water
Cl	-1.183396	2.987990	-1.119074
Cl	-5.349039	-0.099142	0.274488
S	1.967286	-1.703890	-1.044933
S	1.425629	-0.206350	2.006917
P	1.653840	-0.019291	0.109063
O	0.380236	0.607779	-0.703128
O	2.800292	0.971637	-0.380944
C	3.273406	-2.559841	-0.075595
C	2.725043	-3.579999	0.904827
C	2.031369	-4.754640	0.235954
C	-0.936009	0.394469	-0.424067
C	3.269747	2.084254	0.417433
C	-1.805459	1.465777	-0.608908
C	-1.443080	-0.828956	-0.013140
C	2.293824	3.233449	0.437570
C	-3.166198	1.320162	-0.401164
C	-2.801340	-0.984722	0.209068
C	-3.651062	0.090309	0.012118
H	3.889082	-1.809168	0.418362
H	3.901037	-3.037021	-0.829393
H	3.573594	-3.942805	1.491342
H	2.052047	-3.086288	1.607687
H	2.713444	-5.292528	-0.425200
H	1.664761	-5.462010	0.980035
H	1.173753	-4.434216	-0.358230
H	3.488387	1.733738	1.427339
H	4.208251	2.373889	-0.050412
H	-0.789025	-1.680449	0.120855
H	2.754061	4.068066	0.966793
H	2.047498	3.569700	-0.568838
H	1.371634	2.980048	0.959946
H	-3.830932	2.158522	-0.556769
H	-3.183930	-1.943935	0.527766

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	1.721733
Cl2	C18	1.728541
S3	C8	1.837993
S3	P5	2.065872
S4	P5	1.920656
P5	O6	1.635524
P5	O7	1.592607
O6	C11	1.362306
O7	C12	1.447657
C8	H19	1.089294
C8	H20	1.090795
C8	C9	1.517449
C9	H21	1.093466
C9	H22	1.091186
C9	C10	1.519328
C10	H24	1.090151
C10	H23	1.091638
C10	H25	1.091435
C11	C13	1.392053
C11	C14	1.386633
C12	H26	1.091135
C12	C15	1.507806
C12	H27	1.087914
C13	C16	1.384186
C14	C17	1.385103
C14	H28	1.082027
C15	H29	1.090175
C15	H30	1.089311
C15	H31	1.089735
C16	C18	1.385075
C16	H32	1.081171
C17	C18	1.384380
C17	H33	1.080756

Solvation input


CPCM Dielectric	-0.01674825Eh
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	-2636.99551106	Eh
Nuclear Repulsion	2115.73917093	Eh
Electronic Energy	-4752.73468199	Eh
One Electron Energy	-7843.64877142	Eh
Two Electron Energy	3090.91408943	Eh
Potential Energy	-5268.01317575	Eh
Kinetic Energy	2631.01766469	Eh
Virial Ratio	2.00227207
Dispersion correction	-0.017836329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.66411	-29.19133	1.47278
y	-16.80685	16.18456	-0.62229
z	6.31937	-6.33768	-0.01831
μ [Debye]			4.06424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99551106	Eh
Final Single Point Energy	-2637.01334739
CPCM Dielectric	-0.01674825	Eh
Nuclear Repulsion	2115.73917093	Eh
Dispersion correction	-0.017836329	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License