Prothiofos_CONF350_water

Title:	Prothiofos_CONF350_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393867
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_CONF350_water
Cl	-0.461452	1.698493	-2.236095
Cl	-4.881509	2.418823	0.726493
S	2.203008	-1.836456	-1.393475
S	0.813954	-1.909045	1.742813
P	1.013506	-0.981374	0.068700
O	-0.323829	-0.895164	-0.873131
O	1.483506	0.539796	0.178392
C	3.513183	-2.587465	-0.366265
C	4.459834	-1.589905	0.273244
C	5.560575	-2.308452	1.036878
C	-1.390360	-0.124518	-0.484259
C	1.626777	1.280806	1.409555
C	-1.572946	1.129187	-1.054510
C	-2.299064	-0.596734	0.447787
C	0.357533	2.005660	1.776702
C	-2.650038	1.919223	-0.688096
C	-3.380809	0.181607	0.823377
C	-3.539475	1.435860	0.257217
H	4.046772	-3.234695	-1.065345
H	3.036518	-3.231543	0.373839
H	4.891399	-0.949892	-0.497980
H	3.912963	-0.936182	0.956386
H	6.139981	-2.959573	0.381146
H	6.249672	-1.595104	1.488725
H	5.149097	-2.924104	1.837656
H	1.941836	0.608096	2.208415
H	2.438195	1.981617	1.220834
H	-2.168609	-1.581781	0.873706
H	0.044350	2.691963	0.990441
H	-0.459169	1.314616	1.988036
H	0.537524	2.592133	2.678358
H	-2.784436	2.896102	-1.131317
H	-4.086684	-0.191847	1.551506

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	1.719207
Cl2	C18	1.728436
S3	C8	1.826399
S3	P5	2.069791
S4	P5	1.924331
P5	O7	1.595898
P5	O6	1.637969
O6	C11	1.372081
O7	C12	1.444086
C8	C9	1.516656
C8	H19	1.091942
C8	H20	1.090780
C9	H22	1.092293
C9	H21	1.091170
C9	C10	1.520223
C10	H23	1.090713
C10	H24	1.089902
C10	H25	1.090682
C11	C13	1.389352
C11	C14	1.384717
C12	H26	1.090861
C12	H27	1.088646
C12	C15	1.507047
C13	C16	1.385115
C14	C17	1.384577
C14	H28	1.081084
C15	H31	1.090564
C15	H29	1.089634
C15	H30	1.090507
C16	C18	1.385047
C16	H32	1.081111
C17	C18	1.385230
C17	H33	1.080694

Solvation input


CPCM Dielectric	-0.01715068Eh
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	-2636.99738747	Eh
Nuclear Repulsion	2146.34911112	Eh
Electronic Energy	-4783.34649858	Eh
One Electron Energy	-7904.71981356	Eh
Two Electron Energy	3121.37331497	Eh
Potential Energy	-5268.02528381	Eh
Kinetic Energy	2631.02789634	Eh
Virial Ratio	2.00226888
Dispersion correction	-0.019506575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.46280	-32.47185	0.99094
y	-9.51887	9.96895	0.45007
z	14.82482	-14.10508	0.71974
μ [Debye]			3.31660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99738747	Eh
Final Single Point Energy	-2637.01689404
CPCM Dielectric	-0.01715068	Eh
Nuclear Repulsion	2146.34911112	Eh
Dispersion correction	-0.019506575	Eh

Report data

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