Prothiofos_CONF186_gas

Title:	Prothiofos_CONF186_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394428
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_CONF186_gas
Cl	-1.563511	-1.814484	1.230951
Cl	-5.260103	1.725948	-0.357144
S	2.951988	-1.010989	-0.903322
S	1.362992	0.476883	1.757000
P	1.433955	0.181940	-0.133841
O	0.133144	-0.525343	-0.819895
O	1.518140	1.499283	-1.048877
C	3.655953	-1.827640	0.573036
C	3.187163	-3.260522	0.758865
C	1.702465	-3.389570	1.048921
C	-1.111469	0.029441	-0.689032
C	2.161380	2.697786	-0.596461
C	-2.011565	-0.492023	0.234536
C	-1.509664	1.070633	-1.513543
C	3.669037	2.582822	-0.573053
C	-3.291766	0.029991	0.337701
C	-2.784776	1.598957	-1.417722
C	-3.666882	1.077046	-0.485969
H	3.425523	-1.210467	1.443573
H	4.734101	-1.785246	0.415930
H	3.451579	-3.849610	-0.122264
H	3.765489	-3.677655	1.588792
H	1.100008	-3.053645	0.205751
H	1.436239	-4.427550	1.246568
H	1.413353	-2.796955	1.916970
H	1.841708	3.465528	-1.300326
H	1.778211	2.964037	0.391235
H	-0.817775	1.460971	-2.245810
H	4.099083	3.556429	-0.336701
H	4.007304	1.879551	0.187239
H	4.062223	2.262978	-1.537292
H	-3.984171	-0.381017	1.058332
H	-3.088200	2.409066	-2.065218

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	1.715371
Cl2	C18	1.725115
S3	C8	1.828146
S3	P5	2.078366
S4	P5	1.915021
P5	O6	1.631879
P5	O7	1.606166
O6	C11	1.368931
O7	C12	1.433474
C8	C9	1.519028
C8	H20	1.090359
C8	H19	1.091712
C9	C10	1.518260
C9	H22	1.094185
C9	H21	1.092396
C10	H24	1.089653
C10	H25	1.090086
C10	H23	1.089374
C11	C13	1.391070
C11	C14	1.386527
C12	C15	1.512215
C12	H26	1.089515
C12	H27	1.092361
C13	C16	1.386382
C14	C17	1.383553
C14	H28	1.080412
C15	H30	1.089522
C15	H29	1.090281
C15	H31	1.089336
C16	H32	1.080584
C16	C18	1.384004
C17	C18	1.385159
C17	H33	1.080553

Total SCF energy

	Value	Units
Total Energy	-2636.99044957	Eh
Nuclear Repulsion	2150.19270614	Eh
Electronic Energy	-4787.18315571	Eh
One Electron Energy	-7912.27733784	Eh
Two Electron Energy	3125.09418213	Eh
Potential Energy	-5268.04613264	Eh
Kinetic Energy	2631.05568307	Eh
Virial Ratio	2.00225566
Dispersion correction	-0.018883605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.47933	-32.51485	0.96448
y	-2.97487	3.36206	0.38718
z	-0.22808	-0.22893	-0.45700
μ [Debye]			2.88579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99044957	Eh
Final Single Point Energy	-2637.00933317
Nuclear Repulsion	2150.19270614	Eh
Dispersion correction	-0.018883605	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License