Chlorfenvinphos_CONF231_gas

Title:	Chlorfenvinphos_CONF231_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386142
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_CONF231_gas
Cl	-0.037547	-0.758681	2.337914
Cl	-3.502609	3.009889	0.826097
Cl	-1.467627	-3.426558	0.825162
P	1.992252	-0.252437	-1.488751
O	0.879069	-1.425143	-1.588789
O	1.126721	0.999657	-1.940880
O	2.182105	0.004666	0.075055
O	3.203839	-0.574279	-2.247103
C	-0.923793	-0.534996	-0.219290
C	-0.072947	-1.667558	-0.629031
C	1.629066	2.336628	-1.817735
C	3.325545	-0.484007	0.790518
C	-0.972812	-0.043955	1.082172
C	-1.692125	0.106009	-1.188157
C	0.945695	3.056707	-0.678009
C	4.429112	0.547437	0.819019
C	-1.769275	1.042891	1.412206
C	-2.496851	1.185044	-0.881924
C	-2.523026	1.649283	0.423955
C	-0.220774	-2.927421	-0.236253
H	2.715061	2.337123	-1.688011
H	1.423315	2.826832	-2.769335
H	2.964756	-0.701854	1.794878
H	3.685951	-1.417847	0.354487
H	-1.657125	-0.255330	-2.207004
H	1.284185	4.092738	-0.642610
H	-0.135860	3.061004	-0.807574
H	1.172319	2.592425	0.280277
H	4.822843	0.730376	-0.180223
H	4.078021	1.489995	1.239407
H	5.250874	0.191452	1.441116
H	-1.793106	1.411633	2.427514
H	-3.092397	1.662905	-1.646561
H	0.427422	-3.715859	-0.593232

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	1.721175
Cl2	C19	1.724108
Cl3	C20	1.711836
P4	O8	1.465136
P4	O7	1.596131
P4	O6	1.587861
P4	O5	1.620007
O5	C10	1.373403
O6	C11	1.433529
O7	C12	1.434623
C9	C13	1.391879
C9	C10	1.474626
C9	C14	1.392812
C10	C20	1.327924
C11	C15	1.511451
C11	H21	1.093716
C11	H22	1.090035
C12	C16	1.510811
C12	H23	1.089204
C12	H24	1.091821
C13	C17	1.387267
C14	C18	1.380463
C14	H25	1.081591
C15	H26	1.090499
C15	H28	1.088682
C15	H27	1.089296
C16	H29	1.089484
C16	H31	1.090423
C16	H30	1.090141
C17	C19	1.382929
C17	H32	1.080458
C18	C19	1.386190
C18	H33	1.080600
C20	H34	1.081308

Total SCF energy

	Value	Units
Total Energy	-2488.77473851	Eh
Nuclear Repulsion	2359.62111000	Eh
Electronic Energy	-4848.39584851	Eh
One Electron Energy	-8122.37161984	Eh
Two Electron Energy	3273.97577133	Eh
Potential Energy	-4971.54820785	Eh
Kinetic Energy	2482.77346934	Eh
Virial Ratio	2.00241716
Dispersion correction	-0.022831450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.43792	-24.37304	0.06488
y	15.20380	-14.30555	0.89825
z	-6.63448	7.16389	0.52941
μ [Debye]			2.65534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77473851	Eh
Final Single Point Energy	-2488.79756996
Nuclear Repulsion	2359.62111	Eh
Dispersion correction	-0.022831450	Eh

Report data

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