Chlorfenvinphos_CONF537_water

Title:	Chlorfenvinphos_CONF537_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385858
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_CONF537_water
Cl	-0.047714	-0.244000	2.675963
Cl	-4.490246	2.323311	1.132173
Cl	-1.372171	-3.410983	-0.527234
P	1.962455	0.158801	-1.428258
O	1.359188	-0.603255	-0.124904
O	1.427753	1.640780	-1.387735
O	3.488205	0.297057	-1.033938
O	1.645518	-0.517969	-2.701903
C	-1.029116	-0.387544	0.164046
C	0.130003	-1.229335	-0.178003
C	1.136619	2.457736	-0.229688
C	4.455093	-0.758668	-1.255710
C	-1.190973	0.142523	1.441381
C	-1.967497	-0.058888	-0.808601
C	2.262686	2.574279	0.766273
C	4.410885	-1.817248	-0.182707
C	-2.251710	0.975212	1.754119
C	-3.037764	0.771361	-0.524109
C	-3.165211	1.280902	0.757946
C	0.090641	-2.511896	-0.512025
H	0.901552	3.433422	-0.649494
H	0.232031	2.076805	0.243951
H	4.302808	-1.190210	-2.245879
H	5.417315	-0.250887	-1.257282
H	-1.851918	-0.450317	-1.810579
H	3.181762	2.931860	0.303596
H	1.964074	3.306235	1.517458
H	2.465560	1.639804	1.287905
H	4.495850	-1.381489	0.812696
H	3.504474	-2.420486	-0.226937
H	5.257853	-2.488973	-0.324824
H	-2.362664	1.374930	2.752538
H	-3.754607	1.019183	-1.294044
H	0.976377	-3.073912	-0.778790

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	1.726451
Cl2	C19	1.726957
Cl3	C20	1.717093
P4	O7	1.581934
P4	O6	1.576011
P4	O8	1.476698
P4	O5	1.625851
O5	C10	1.380468
O6	C11	1.446806
O7	C12	1.448658
C9	C13	1.392391
C9	C10	1.472809
C9	C14	1.390905
C10	C20	1.325927
C11	C15	1.507829
C11	H22	1.089826
C11	H21	1.087868
C12	H24	1.087987
C12	H23	1.090804
C12	C16	1.507939
C13	C17	1.384319
C14	H25	1.081913
C14	C18	1.384096
C15	H26	1.089328
C15	H28	1.089266
C15	H27	1.090508
C16	H30	1.089694
C16	H29	1.089923
C16	H31	1.090306
C17	C19	1.385746
C17	H32	1.081169
C18	C19	1.385475
C18	H33	1.080777
C20	H34	1.082383

Solvation input


CPCM Dielectric	-0.03195763Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2488.78724742	Eh
Nuclear Repulsion	2303.84040821	Eh
Electronic Energy	-4792.62765563	Eh
One Electron Energy	-8011.23866325	Eh
Two Electron Energy	3218.61100762	Eh
Potential Energy	-4971.49348732	Eh
Kinetic Energy	2482.70623990	Eh
Virial Ratio	2.00244935
Dispersion correction	-0.021440291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.47425	-28.58978	0.88447
y	6.07374	-5.46337	0.61037
z	-4.78894	6.04528	1.25634
μ [Debye]			4.20222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78724742	Eh
Final Single Point Energy	-2488.80868771
CPCM Dielectric	-0.03195763	Eh
Nuclear Repulsion	2303.84040821	Eh
Dispersion correction	-0.021440291	Eh

Report data

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