Chlorfenvinphos_CONF552_gas

Title:	Chlorfenvinphos_CONF552_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386068
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H14Cl3O4P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Chlorfenvinphos_CONF552_gas
Cl	-0.412746	-0.668975	2.162667
Cl	-5.579241	0.580816	1.569307
Cl	-1.027358	-2.440076	-2.228861
P	2.328494	0.440063	-0.403322
O	0.714674	0.648372	-0.446091
O	2.750439	1.820151	0.245080
O	2.550850	-0.555125	0.806781
O	2.927173	0.072073	-1.697550
C	-1.511498	-0.109975	-0.244207
C	-0.185128	-0.292844	-0.863211
C	2.944603	2.989406	-0.563140
C	3.275721	-1.788808	0.687758
C	-1.716009	-0.227599	1.127627
C	-2.602965	0.224896	-1.039463
C	4.388779	3.121122	-0.986775
C	2.334147	-2.970436	0.680465
C	-2.963750	-0.019874	1.693069
C	-3.857096	0.440651	-0.498722
C	-4.025583	0.316403	0.870827
C	0.100412	-1.224965	-1.770745
H	2.284334	2.977512	-1.433962
H	2.640781	3.827621	0.063218
H	3.896661	-1.780353	-0.209595
H	3.938074	-1.828084	1.552814
H	-2.460185	0.324747	-2.106975
H	4.683361	2.302398	-1.641371
H	4.528890	4.056443	-1.529294
H	5.051430	3.133544	-0.121853
H	1.704079	-2.985049	1.568566
H	1.684167	-2.965476	-0.194017
H	2.912788	-3.894401	0.661329
H	-3.103184	-0.123015	2.759490
H	-4.691165	0.704871	-1.132724
H	1.052715	-1.286922	-2.277689

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	1.721806
Cl2	C19	1.723845
Cl3	C20	1.719951
P4	O6	1.582121
P4	O8	1.472705
P4	O7	1.582463
P4	O5	1.627771
O5	C10	1.367304
O6	C11	1.434600
O7	C12	1.435820
C9	C14	1.391356
C9	C10	1.475081
C9	C13	1.391973
C10	C20	1.331916
C11	C15	1.510781
C11	H22	1.089604
C11	H21	1.092899
C12	C16	1.510913
C12	H24	1.090218
C12	H23	1.091275
C13	C17	1.385544
C14	H25	1.081637
C14	C18	1.382677
C15	H28	1.089656
C15	H27	1.090313
C15	H26	1.088845
C16	H29	1.089001
C16	H31	1.090368
C16	H30	1.089595
C17	C19	1.384433
C17	H32	1.080432
C18	H33	1.080482
C18	C19	1.385457
C20	H34	1.080607

Total SCF energy

	Value	Units
Total Energy	-2488.77849780	Eh
Nuclear Repulsion	2264.18467933	Eh
Electronic Energy	-4752.96317713	Eh
One Electron Energy	-7931.85337500	Eh
Two Electron Energy	3178.89019787	Eh
Potential Energy	-4971.53223493	Eh
Kinetic Energy	2482.75373713	Eh
Virial Ratio	2.00242664
Dispersion correction	-0.019158471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.37468	-30.97230	0.40238
y	6.17526	-5.78114	0.39412
z	-5.65796	5.76542	0.10746
μ [Debye]			1.45746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.7784978	Eh
Final Single Point Energy	-2488.79765627
Nuclear Repulsion	2264.18467933	Eh
Dispersion correction	-0.019158471	Eh

Report data

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