Chlorfenvinphos_CONF31_gas

Title:	Chlorfenvinphos_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386122
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_CONF31_gas
Cl	-1.128274	1.818575	1.959846
Cl	-4.283037	0.372507	-2.115679
Cl	-0.671120	-2.829486	2.509618
P	2.200916	0.681949	-0.090632
O	1.511045	0.192932	1.288372
O	2.091667	-0.585977	-1.063413
O	1.082508	1.662453	-0.638933
O	3.551139	1.215355	0.108882
C	-0.723816	-0.429020	0.523171
C	0.464103	-0.688862	1.357670
C	3.207662	-1.467815	-1.242469
C	1.310207	2.545225	-1.743446
C	-1.509058	0.705092	0.706082
C	-1.072548	-1.312594	-0.491406
C	3.488525	-2.321020	-0.025138
C	0.995469	1.882396	-3.065816
C	-2.608049	0.958284	-0.097152
C	-2.164729	-1.081536	-1.307711
C	-2.922020	0.060144	-1.103658
C	0.586611	-1.702518	2.207652
H	2.937462	-2.092673	-2.093512
H	4.092606	-0.890564	-1.517379
H	0.647230	3.392718	-1.571861
H	2.336111	2.919420	-1.717924
H	-0.468032	-2.195214	-0.647445
H	3.834084	-1.720782	0.816734
H	2.606745	-2.882631	0.282450
H	4.277014	-3.036584	-0.259913
H	1.055424	2.620754	-3.865956
H	1.695585	1.081738	-3.299351
H	-0.011691	1.466629	-3.064478
H	-3.211112	1.840445	0.062687
H	-2.421946	-1.776459	-2.094279
H	1.486032	-1.850879	2.789510

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	1.719525
Cl2	C19	1.724565
Cl3	C20	1.715555
P4	O6	1.601835
P4	O7	1.585200
P4	O8	1.465411
P4	O5	1.617625
O5	C10	1.370566
O6	C11	1.433577
O7	C12	1.432160
C9	C10	1.474808
C9	C14	1.389850
C9	C13	1.391500
C10	C20	1.328524
C11	C15	1.512857
C11	H22	1.091751
C11	H21	1.089830
C12	H24	1.092315
C12	H23	1.089598
C12	C16	1.512304
C13	C17	1.384584
C14	H25	1.081113
C14	C18	1.382968
C15	H27	1.089749
C15	H26	1.090158
C15	H28	1.090351
C16	H29	1.090409
C16	H31	1.089603
C16	H30	1.088923
C17	C19	1.385023
C17	H32	1.080482
C18	C19	1.385121
C18	H33	1.080633
C20	H34	1.081447

Total SCF energy

	Value	Units
Total Energy	-2488.77562410	Eh
Nuclear Repulsion	2342.68975113	Eh
Electronic Energy	-4831.46537523	Eh
One Electron Energy	-8088.57731448	Eh
Two Electron Energy	3257.11193925	Eh
Potential Energy	-4971.54937624	Eh
Kinetic Energy	2482.77375214	Eh
Virial Ratio	2.00241741
Dispersion correction	-0.022053350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.19471	-24.18272	0.01199
y	-2.66587	2.01114	-0.65474
z	-18.44762	17.21165	-1.23597
μ [Debye]			3.55529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.7756241	Eh
Final Single Point Energy	-2488.79767745
Nuclear Repulsion	2342.68975113	Eh
Dispersion correction	-0.022053350	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License