Prothiofos_CONF280_gas

Title:	Prothiofos_CONF280_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394400
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_CONF280_gas
Cl	-0.851790	1.488245	-2.460523
Cl	-5.394833	2.011629	0.350568
S	2.388981	-1.449907	-1.063988
S	0.871655	-1.372080	1.998522
P	0.981824	-0.643740	0.224367
O	-0.358122	-0.784565	-0.691957
O	1.228825	0.930532	0.112573
C	2.686676	-3.097308	-0.317124
C	3.858450	-3.115983	0.646978
C	5.188344	-2.764435	0.000050
C	-1.509774	-0.112364	-0.396948
C	1.947118	1.669904	1.108873
C	-1.875533	0.975930	-1.181638
C	-2.345709	-0.533622	0.624095
C	3.436933	1.415312	1.062759
C	-3.073929	1.632324	-0.953336
C	-3.542860	0.119474	0.863377
C	-3.898520	1.198377	0.071235
H	2.865515	-3.753570	-1.170775
H	1.770049	-3.431391	0.166494
H	3.643639	-2.445226	1.480872
H	3.910922	-4.122584	1.072394
H	5.182902	-1.750174	-0.400313
H	6.001518	-2.826909	0.722265
H	5.424931	-3.444287	-0.820406
H	1.723056	2.713445	0.891883
H	1.543623	1.434006	2.096135
H	-2.057309	-1.383076	1.227112
H	3.937067	2.083866	1.764316
H	3.680471	0.392493	1.350358
H	3.844645	1.600063	0.069666
H	-3.356225	2.472245	-1.571307
H	-4.193601	-0.212983	1.659150

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	1.716410
Cl2	C18	1.725792
S3	C8	1.833128
S3	P5	2.071196
S4	P5	1.921000
P5	O7	1.597448
P5	O6	1.629398
O6	C11	1.365718
O7	C12	1.433607
C8	H20	1.088900
C8	H19	1.091505
C8	C9	1.517529
C9	H21	1.091530
C9	H22	1.094065
C9	C10	1.520105
C10	H25	1.091476
C10	H24	1.089380
C10	H23	1.090434
C11	C14	1.385198
C11	C13	1.390648
C12	H26	1.089159
C12	C15	1.512115
C12	H27	1.092311
C13	C16	1.385326
C14	C17	1.384544
C14	H28	1.080915
C15	H30	1.090038
C15	H29	1.090541
C15	H31	1.089310
C16	C18	1.384921
C16	H32	1.080299
C17	H33	1.080392
C17	C18	1.384924

Total SCF energy

	Value	Units
Total Energy	-2636.99130496	Eh
Nuclear Repulsion	2119.32097753	Eh
Electronic Energy	-4756.31228249	Eh
One Electron Energy	-7850.38775521	Eh
Two Electron Energy	3094.07547272	Eh
Potential Energy	-5268.05479292	Eh
Kinetic Energy	2631.06348796	Eh
Virial Ratio	2.00225301
Dispersion correction	-0.017647413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.09623	-39.21270	0.88353
y	-15.07568	14.92386	-0.15183
z	11.21831	-10.95287	0.26544
μ [Debye]			2.37646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99130496	Eh
Final Single Point Energy	-2637.00895238
Nuclear Repulsion	2119.32097753	Eh
Dispersion correction	-0.017647413	Eh

Report data

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