Chlorfenvinphos_CONF449_gas

Title:	Chlorfenvinphos_CONF449_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386093
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_CONF449_gas
Cl	-0.005246	-0.106904	2.026471
Cl	-5.178523	1.168377	1.606446
Cl	-1.030971	-2.718809	-1.884761
P	2.529302	0.293580	-0.895744
O	0.923745	0.578277	-0.880901
O	3.051942	1.729134	-0.498372
O	2.747800	-0.609526	0.396997
O	3.071905	-0.234942	-2.151307
C	-1.298407	-0.029636	-0.350762
C	-0.036499	-0.380520	-1.029124
C	2.669312	2.420309	0.698372
C	3.356273	-1.909008	0.360556
C	-1.384351	0.153389	1.026689
C	-2.451259	0.167954	-1.105493
C	3.501325	3.675381	0.796819
C	2.351913	-2.979454	0.718443
C	-2.573412	0.519249	1.635716
C	-3.649711	0.535031	-0.521665
C	-3.698894	0.709741	0.852079
C	0.148264	-1.473040	-1.767679
H	1.605015	2.661823	0.655642
H	2.832457	1.779277	1.567800
H	3.793178	-2.093999	-0.621923
H	4.169891	-1.887334	1.086948
H	-2.401435	0.037368	-2.178086
H	4.564380	3.443107	0.853002
H	3.336203	4.329079	-0.058855
H	3.228024	4.224199	1.698053
H	2.855134	-3.946039	0.761807
H	1.897182	-2.792294	1.690387
H	1.553376	-3.052578	-0.018786
H	-2.620254	0.648072	2.707507
H	-4.532170	0.687183	-1.126701
H	1.049818	-1.655471	-2.336062

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	1.723150
Cl2	C19	1.722997
Cl3	C20	1.719373
P4	O6	1.578567
P4	O8	1.466353
P4	O7	1.592018
P4	O5	1.630670
O5	C10	1.365039
O6	C11	1.433989
O7	C12	1.435347
C9	C13	1.392213
C9	C10	1.475028
C9	C14	1.392023
C10	C20	1.331616
C11	H21	1.092192
C11	C15	1.509021
C11	H22	1.092448
C12	C16	1.510853
C12	H23	1.091042
C12	H24	1.090912
C13	C17	1.385147
C14	C18	1.382710
C14	H25	1.081661
C15	H28	1.090008
C15	H26	1.089584
C15	H27	1.089387
C16	H29	1.090595
C16	H30	1.089259
C16	H31	1.089273
C17	C19	1.384588
C17	H32	1.080521
C18	C19	1.385682
C18	H33	1.080719
C20	H34	1.081268

Total SCF energy

	Value	Units
Total Energy	-2488.77858434	Eh
Nuclear Repulsion	2282.67331378	Eh
Electronic Energy	-4771.45189812	Eh
One Electron Energy	-7968.39378804	Eh
Two Electron Energy	3196.94188992	Eh
Potential Energy	-4971.52618717	Eh
Kinetic Energy	2482.74760283	Eh
Virial Ratio	2.00242916
Dispersion correction	-0.020042211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.25204	-26.34120	-0.08916
y	4.37834	-4.18030	0.19805
z	2.69316	-1.62204	1.07112
μ [Debye]			2.77797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77858434	Eh
Final Single Point Energy	-2488.79862655
Nuclear Repulsion	2282.67331378	Eh
Dispersion correction	-0.020042211	Eh

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