Prothiofos_CONF472_gas

Title:	Prothiofos_CONF472_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394341
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_CONF472_gas
Cl	-1.860891	-1.906489	-0.796911
Cl	-5.323030	1.921152	0.686374
S	2.479089	-1.210926	-1.149222
S	0.832912	-0.393387	1.742466
P	1.284199	0.078687	-0.058197
O	0.020549	0.308084	-1.059552
O	2.038119	1.471660	-0.301567
C	2.147942	-2.815717	-0.329101
C	3.157997	-3.142057	0.756729
C	4.583043	-3.284347	0.246835
C	-1.202226	0.694748	-0.601389
C	3.175500	1.823525	0.501350
C	-2.204115	-0.257246	-0.459232
C	-1.474155	2.023103	-0.321781
C	2.794903	2.857583	1.533908
C	-3.477307	0.117173	-0.064528
C	-2.741711	2.409645	0.077035
C	-3.735608	1.451697	0.200414
H	2.179904	-3.549537	-1.136293
H	1.130999	-2.801589	0.061016
H	3.100973	-2.378488	1.534453
H	2.840035	-4.078095	1.224970
H	4.944330	-2.356052	-0.197394
H	5.262529	-3.544638	1.057877
H	4.660243	-4.066325	-0.510498
H	3.599205	0.936902	0.981238
H	3.924369	2.209463	-0.190522
H	-0.688076	2.758031	-0.433269
H	2.374366	3.747045	1.065571
H	2.068899	2.457136	2.239906
H	3.680107	3.161846	2.093055
H	-4.253589	-0.627085	0.039647
H	-2.953882	3.447652	0.289382

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	1.718090
Cl2	C18	1.725240
S3	C8	1.832378
S3	P5	2.069106
S4	P5	1.915438
P5	O6	1.628541
P5	O7	1.602497
O6	C11	1.361837
O7	C12	1.436008
C8	C9	1.518465
C8	H19	1.091363
C8	H20	1.089295
C9	H21	1.091395
C9	H22	1.093854
C9	C10	1.520196
C10	H23	1.090688
C10	H25	1.091331
C10	H24	1.089606
C11	C14	1.384432
C11	C13	1.389346
C12	H26	1.093581
C12	H27	1.090156
C12	C15	1.510068
C13	C16	1.384557
C14	C17	1.383896
C14	H28	1.081882
C15	H30	1.088978
C15	H31	1.090324
C15	H29	1.089648
C16	H32	1.080456
C16	C18	1.384871
C17	C18	1.385900
C17	H33	1.080540

Total SCF energy

	Value	Units
Total Energy	-2636.99209546	Eh
Nuclear Repulsion	2125.88026582	Eh
Electronic Energy	-4762.87236128	Eh
One Electron Energy	-7863.50711506	Eh
Two Electron Energy	3100.63475378	Eh
Potential Energy	-5268.05707398	Eh
Kinetic Energy	2631.06497852	Eh
Virial Ratio	2.00225274
Dispersion correction	-0.017732672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.28048	-38.27955	1.00092
y	-4.34571	4.54586	0.20014
z	7.22832	-7.21713	0.01119
μ [Debye]			2.59466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99209546	Eh
Final Single Point Energy	-2637.00982813
Nuclear Repulsion	2125.88026582	Eh
Dispersion correction	-0.017732672	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License