Chlorfenvinphos_CONF561_gas

Title:	Chlorfenvinphos_CONF561_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386065
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_CONF561_gas
Cl	0.173984	-0.362152	2.118805
Cl	-3.932680	2.829927	0.907405
Cl	-1.092192	-3.265552	0.719572
P	2.108413	0.044211	-1.469417
O	0.865870	-0.951190	-1.776017
O	1.464657	1.329850	-0.771074
O	2.768502	-0.698883	-0.233104
O	2.900323	0.300486	-2.673282
C	-0.976281	-0.337925	-0.332811
C	-0.006164	-1.350786	-0.791877
C	0.953882	2.396869	-1.583032
C	3.752275	-0.066035	0.593574
C	-0.983436	0.170345	0.962999
C	-1.901708	0.172416	-1.238631
C	0.457156	3.492027	-0.672870
C	4.311526	-1.103432	1.535615
C	-1.897770	1.135181	1.354555
C	-2.819632	1.140404	-0.873217
C	-2.809111	1.613745	0.429065
C	0.023948	-2.618697	-0.405549
H	1.741370	2.759560	-2.246519
H	0.137112	2.025482	-2.208227
H	4.544548	0.358291	-0.028873
H	3.283231	0.747886	1.150344
H	-1.906603	-0.207462	-2.252119
H	0.070384	4.315591	-1.272940
H	-0.347899	3.139611	-0.029759
H	1.258518	3.881226	-0.045554
H	3.527021	-1.530032	2.159503
H	4.798999	-1.911664	0.991923
H	5.051556	-0.642936	2.189820
H	-1.887141	1.517703	2.365064
H	-3.536325	1.517816	-1.588570
H	0.753710	-3.317839	-0.789545

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	1.720192
Cl2	C19	1.723460
Cl3	C20	1.711750
P4	O6	1.598428
P4	O8	1.463588
P4	O7	1.586309
P4	O5	1.621339
O5	C10	1.374282
O6	C11	1.434816
O7	C12	1.432376
C9	C13	1.391946
C9	C10	1.475722
C9	C14	1.391895
C10	C20	1.325803
C11	C15	1.508145
C11	H21	1.091740
C11	H22	1.093577
C12	C16	1.508773
C12	H24	1.091999
C12	H23	1.093247
C13	C17	1.385724
C14	H25	1.082354
C14	C18	1.383153
C15	H28	1.089579
C15	H27	1.088991
C15	H26	1.089924
C16	H30	1.089252
C16	H31	1.089810
C16	H29	1.089345
C17	C19	1.384232
C17	H32	1.080539
C18	H33	1.080657
C18	C19	1.385677
C20	H34	1.081113

Total SCF energy

	Value	Units
Total Energy	-2488.77719464	Eh
Nuclear Repulsion	2351.75318668	Eh
Electronic Energy	-4840.53038132	Eh
One Electron Energy	-8106.54089636	Eh
Two Electron Energy	3266.01051503	Eh
Potential Energy	-4971.55939788	Eh
Kinetic Energy	2482.78220324	Eh
Virial Ratio	2.00241463
Dispersion correction	-0.022313581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.78050	-20.97421	-0.19371
y	11.95156	-11.31066	0.64089
z	-4.98264	5.65627	0.67364
μ [Debye]			2.41411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77719464	Eh
Final Single Point Energy	-2488.79950823
Nuclear Repulsion	2351.75318668	Eh
Dispersion correction	-0.022313581	Eh

Report data

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