Chlorfenvinphos_CONF68_gas

Title:	Chlorfenvinphos_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386056
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_CONF68_gas
Cl	-1.281948	1.291235	1.897560
Cl	-4.420007	0.362623	-2.319473
Cl	-0.941753	-1.879177	2.994143
P	2.123734	0.425425	-0.453719
O	1.631933	-0.990867	0.171581
O	3.674209	0.142229	-0.668800
O	1.548784	0.310438	-1.929780
O	1.774138	1.616597	0.331603
C	-0.769107	-0.678035	0.106220
C	0.440405	-1.064471	0.854859
C	4.639658	0.577749	0.297689
C	1.396080	1.489384	-2.735339
C	-1.614274	0.358251	0.496710
C	-1.069105	-1.361901	-1.069986
C	4.569281	-0.193657	1.597523
C	0.030693	2.109482	-2.551528
C	-2.740077	0.681766	-0.247880
C	-2.187070	-1.059596	-1.821447
C	-3.018969	-0.034933	-1.396792
C	0.471600	-1.575848	2.079072
H	5.604177	0.425829	-0.185379
H	4.521098	1.647656	0.480759
H	2.182886	2.215366	-2.513119
H	1.543249	1.156991	-3.762667
H	-0.412169	-2.156938	-1.396027
H	5.407876	0.093713	2.232597
H	3.654685	0.024633	2.149136
H	4.629058	-1.268032	1.426896
H	-0.760370	1.394547	-2.775121
H	-0.104177	2.471918	-1.533829
H	-0.079749	2.956332	-3.229688
H	-3.384884	1.489152	0.067963
H	-2.410948	-1.610870	-2.723424
H	1.401091	-1.850148	2.558845

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	1.715599
Cl2	C19	1.724036
Cl3	C20	1.710827
P4	O8	1.468958
P4	O6	1.590733
P4	O7	1.588252
P4	O5	1.624423
O5	C10	1.375509
O6	C11	1.433831
O7	C12	1.436021
C9	C13	1.393082
C9	C14	1.393245
C9	C10	1.474012
C10	C20	1.327093
C11	H21	1.089372
C11	H22	1.091912
C11	C15	1.513139
C12	H24	1.089746
C12	H23	1.093387
C12	C16	1.510824
C13	C17	1.387987
C14	C18	1.380553
C14	H25	1.081643
C15	H27	1.090144
C15	H26	1.090478
C15	H28	1.089481
C16	H30	1.088697
C16	H31	1.090529
C16	H29	1.089452
C17	H32	1.080465
C17	C19	1.382547
C18	C19	1.386478
C18	H33	1.080549
C20	H34	1.081377

Total SCF energy

	Value	Units
Total Energy	-2488.77657002	Eh
Nuclear Repulsion	2332.00001771	Eh
Electronic Energy	-4820.77658773	Eh
One Electron Energy	-8067.77929806	Eh
Two Electron Energy	3247.00271034	Eh
Potential Energy	-4971.55752883	Eh
Kinetic Energy	2482.78095881	Eh
Virial Ratio	2.00241488
Dispersion correction	-0.021691529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.77470	-26.76728	1.00742
y	6.02553	-6.17214	-0.14662
z	-11.28878	10.54060	-0.74818
μ [Debye]			3.21128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77657002	Eh
Final Single Point Energy	-2488.79826155
Nuclear Repulsion	2332.00001771	Eh
Dispersion correction	-0.021691529	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License