Chlorfenvinphos_CONF266_gas

Title:	Chlorfenvinphos_CONF266_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386134
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_CONF266_gas
Cl	-1.143444	1.914094	1.768232
Cl	-4.317914	0.405317	-2.263872
Cl	-0.929321	-2.860168	2.535601
P	2.212239	0.409507	0.015415
O	1.335406	0.113472	1.339349
O	2.400682	-1.070525	-0.535351
O	1.208591	1.022039	-1.063349
O	3.387283	1.227548	0.329870
C	-0.876216	-0.465884	0.511220
C	0.274512	-0.752970	1.385807
C	3.213354	-1.328628	-1.688524
C	1.031286	2.441625	-1.183464
C	-1.577820	0.733934	0.589919
C	-1.273069	-1.391473	-0.447335
C	4.679532	-1.436977	-1.335145
C	1.987837	3.029416	-2.195386
C	-2.637845	1.009992	-0.256818
C	-2.329654	-1.140525	-1.303369
C	-3.002930	0.065709	-1.201766
C	0.353897	-1.759266	2.248821
H	2.841783	-2.268288	-2.096524
H	3.049605	-0.560219	-2.449349
H	-0.003969	2.575706	-1.497473
H	1.146235	2.931590	-0.214258
H	-0.730386	-2.323343	-0.528141
H	4.846659	-2.207031	-0.582843
H	5.248023	-1.709409	-2.225046
H	5.071286	-0.494617	-0.956690
H	1.882441	2.544030	-3.165727
H	1.774830	4.090536	-2.328768
H	3.019840	2.933353	-1.861932
H	-3.175319	1.943806	-0.173561
H	-2.622583	-1.870267	-2.044463
H	1.239279	-1.920255	2.848141

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	1.723334
Cl2	C19	1.724119
Cl3	C20	1.714898
P4	O7	1.595693
P4	O8	1.465879
P4	O5	1.615325
P4	O6	1.590393
O5	C10	1.370539
O6	C11	1.434176
O7	C12	1.435649
C9	C10	1.473600
C9	C14	1.390336
C9	C13	1.392122
C10	C20	1.328054
C11	C15	1.512050
C11	H22	1.093673
C11	H21	1.089720
C12	H24	1.092080
C12	H23	1.090107
C12	C16	1.511448
C13	C17	1.384494
C14	H25	1.081395
C14	C18	1.382802
C15	H28	1.088458
C15	H26	1.089437
C15	H27	1.090562
C16	H31	1.088784
C16	H29	1.090078
C16	H30	1.090476
C17	C19	1.384877
C17	H32	1.080657
C18	C19	1.385144
C18	H33	1.080533
C20	H34	1.081205

Total SCF energy

	Value	Units
Total Energy	-2488.77728720	Eh
Nuclear Repulsion	2312.91882866	Eh
Electronic Energy	-4801.69611585	Eh
One Electron Energy	-8029.01755015	Eh
Two Electron Energy	3227.32143429	Eh
Potential Energy	-4971.54716692	Eh
Kinetic Energy	2482.76987972	Eh
Virial Ratio	2.00241964
Dispersion correction	-0.020710231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.91935	-28.98795	-0.06860
y	3.68144	-4.10721	-0.42577
z	-18.91209	17.65484	-1.25725
μ [Debye]			3.37845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.7772872	Eh
Final Single Point Energy	-2488.79799743
Nuclear Repulsion	2312.91882866	Eh
Dispersion correction	-0.020710231	Eh

Report data

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