Chlorfenvinphos_CONF304_gas

Title:	Chlorfenvinphos_CONF304_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386124
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_CONF304_gas
Cl	-0.192373	0.079078	2.790298
Cl	-4.414102	2.413013	0.459041
Cl	-1.502766	-3.559750	0.531447
P	1.723257	0.065487	-1.160855
O	1.386069	-0.932627	0.091444
O	1.307585	1.508993	-0.677209
O	3.310249	0.094902	-1.056063
O	1.104447	-0.351942	-2.422336
C	-0.999602	-0.514131	0.283686
C	0.126277	-1.464996	0.208390
C	1.807812	2.153386	0.502477
C	4.100521	-0.982935	-1.579565
C	-1.225980	0.255106	1.419789
C	-1.851484	-0.351211	-0.802542
C	2.822340	3.211959	0.138684
C	4.385258	-0.800935	-3.052778
C	-2.272361	1.159025	1.486812
C	-2.903768	0.545324	-0.760853
C	-3.105163	1.292995	0.387598
C	0.005062	-2.783567	0.275909
H	0.939125	2.597320	0.989106
H	2.230950	1.426883	1.199256
H	5.022180	-0.972543	-0.998247
H	3.611150	-1.942787	-1.392997
H	-1.671528	-0.929326	-1.697993
H	2.399167	3.943169	-0.548979
H	3.136941	3.741254	1.038611
H	3.706993	2.775204	-0.321721
H	5.044057	-1.598439	-3.398136
H	3.469878	-0.837750	-3.640541
H	4.882340	0.149839	-3.242796
H	-2.439393	1.740595	2.382049
H	-3.557002	0.664997	-1.612977
H	0.856773	-3.444871	0.196299

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	1.725579
Cl2	C19	1.724200
Cl3	C20	1.715023
P4	O6	1.578102
P4	O7	1.590720
P4	O5	1.636515
P4	O8	1.465779
O5	C10	1.372650
O6	C11	1.434269
O7	C12	1.435380
C9	C10	1.475607
C9	C14	1.390013
C9	C13	1.390576
C10	C20	1.325851
C11	C15	1.510692
C11	H22	1.091949
C11	H21	1.090185
C12	H24	1.093438
C12	C16	1.511475
C12	H23	1.089722
C13	C17	1.384368
C14	H25	1.080941
C14	C18	1.383045
C15	H27	1.090411
C15	H28	1.088733
C15	H26	1.089323
C16	H29	1.090551
C16	H30	1.088458
C16	H31	1.089573
C17	H32	1.080543
C17	C19	1.385561
C18	C19	1.385103
C18	H33	1.080348
C20	H34	1.081236

Total SCF energy

	Value	Units
Total Energy	-2488.77874652	Eh
Nuclear Repulsion	2297.27255991	Eh
Electronic Energy	-4786.05130643	Eh
One Electron Energy	-7997.97129126	Eh
Two Electron Energy	3211.91998483	Eh
Potential Energy	-4971.54435845	Eh
Kinetic Energy	2482.76561192	Eh
Virial Ratio	2.00242195
Dispersion correction	-0.020453279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.94077	-31.68549	1.25528
y	8.30237	-8.08103	0.22133
z	-14.55547	14.93204	0.37657
μ [Debye]			3.37832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77874652	Eh
Final Single Point Energy	-2488.7991998
Nuclear Repulsion	2297.27255991	Eh
Dispersion correction	-0.020453279	Eh

Report data

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