Prothiofos_CONF61_gas

Title:	Prothiofos_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394309
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_CONF61_gas
Cl	-0.475163	1.688490	-2.155413
Cl	-4.776960	-1.080100	-0.536042
S	1.940267	-0.669208	-0.954135
S	1.870001	-0.570703	2.456573
P	1.786073	0.420326	0.825667
O	0.431155	1.330703	0.606895
O	2.874404	1.569873	0.710810
C	1.739754	-2.391858	-0.384214
C	0.291205	-2.807392	-0.206814
C	0.178379	-4.281798	0.155275
C	-0.776950	0.758322	0.357559
C	2.991492	2.460250	-0.411824
C	-1.322050	0.846175	-0.919411
C	-1.489911	0.120636	1.361499
C	2.448056	3.828706	-0.075483
C	-2.556446	0.283307	-1.198703
C	-2.724698	-0.444948	1.093761
C	-3.244335	-0.368258	-0.188299
H	2.313696	-2.521145	0.533624
H	2.225619	-2.979932	-1.165698
H	-0.162667	-2.202510	0.579325
H	-0.265956	-2.598402	-1.122552
H	0.606999	-4.920984	-0.618268
H	0.693933	-4.501183	1.091098
H	-0.864785	-4.571343	0.278922
H	4.056943	2.506564	-0.636185
H	2.490801	2.053365	-1.294438
H	-1.068507	0.068893	2.356000
H	2.651568	4.510728	-0.901469
H	1.372044	3.805301	0.083902
H	2.924506	4.232438	0.817106
H	-2.971528	0.354852	-2.193807
H	-3.276493	-0.942711	1.878224

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	1.718841
Cl2	C18	1.725278
S3	C8	1.825524
S3	P5	2.092500
S4	P5	1.910245
P5	O6	1.646952
P5	O7	1.587172
O6	C11	1.359892
O7	C12	1.437633
C8	H19	1.090207
C8	H20	1.092068
C8	C9	1.517377
C9	C10	1.522403
C9	H22	1.092099
C9	H21	1.090824
C10	H25	1.089640
C10	H23	1.091166
C10	H24	1.090729
C11	C13	1.391224
C11	C14	1.386670
C12	C15	1.510338
C12	H26	1.089802
C12	H27	1.093277
C13	C16	1.385120
C14	H28	1.081338
C14	C17	1.384293
C15	H31	1.089366
C15	H30	1.088004
C15	H29	1.090332
C16	C18	1.385151
C16	H32	1.080576
C17	C18	1.385490
C17	H33	1.080568

Total SCF energy

	Value	Units
Total Energy	-2636.99086454	Eh
Nuclear Repulsion	2186.72813506	Eh
Electronic Energy	-4823.71899959	Eh
One Electron Energy	-7984.80069457	Eh
Two Electron Energy	3161.08169497	Eh
Potential Energy	-5268.03890095	Eh
Kinetic Energy	2631.04803642	Eh
Virial Ratio	2.00225873
Dispersion correction	-0.020077594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.41465	-15.46701	-0.05236
y	-8.63075	8.62478	-0.00597
z	2.73535	-3.50039	-0.76505
μ [Debye]			1.94920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99086454	Eh
Final Single Point Energy	-2637.01094213
Nuclear Repulsion	2186.72813506	Eh
Dispersion correction	-0.020077594	Eh

Report data

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