Chlorfenvinphos_CONF177_water

Title:	Chlorfenvinphos_CONF177_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385922
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_CONF177_water
Cl	0.299849	-2.319201	-0.976097
Cl	-4.079590	0.355852	-2.510956
Cl	-1.461368	-1.804153	3.296273
P	1.783652	1.180815	0.536511
O	1.464755	-0.266118	1.181868
O	3.336893	1.320998	0.774540
O	1.531208	0.876959	-0.998547
O	1.039065	2.323816	1.104152
C	-0.882597	-0.435153	0.555081
C	0.188899	-0.643940	1.545035
C	4.330637	0.274598	0.683942
C	1.468680	1.934832	-1.982787
C	-0.907972	-1.131347	-0.650462
C	-1.879199	0.505502	0.794201
C	4.382534	-0.425378	-0.652089
C	0.044911	2.367475	-2.222061
C	-1.890442	-0.905607	-1.598554
C	-2.873351	0.752294	-0.136226
C	-2.861868	0.045311	-1.327336
C	0.043457	-1.186653	2.746191
H	5.270885	0.786568	0.878244
H	4.164133	-0.436093	1.494238
H	2.094091	2.776919	-1.681087
H	1.904369	1.509155	-2.884440
H	-1.871070	1.060123	1.722533
H	5.263200	-1.068620	-0.657893
H	3.516084	-1.060764	-0.831056
H	4.483487	0.280488	-1.476751
H	-0.580662	1.527615	-2.523503
H	-0.392170	2.834480	-1.340319
H	0.030182	3.099532	-3.030327
H	-1.894443	-1.455475	-2.529401
H	-3.635560	1.491644	0.064460
H	0.864427	-1.284447	3.443814

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	1.725070
Cl2	C19	1.726337
Cl3	C20	1.717089
P4	O7	1.585074
P4	O6	1.577614
P4	O8	1.477524
P4	O5	1.616105
O5	C10	1.379293
O6	C11	1.445921
O7	C12	1.446283
C9	C10	1.473670
C9	C13	1.392359
C9	C14	1.391124
C10	C20	1.326072
C11	H21	1.088087
C11	H22	1.090589
C11	C15	1.509185
C12	H24	1.088119
C12	H23	1.091454
C12	C16	1.507166
C13	C17	1.383866
C14	C18	1.383813
C14	H25	1.081421
C15	H28	1.090186
C15	H27	1.089257
C15	H26	1.090581
C16	H31	1.090605
C16	H30	1.089313
C16	H29	1.089759
C17	C19	1.386172
C17	H32	1.081132
C18	H33	1.080683
C18	C19	1.385171
C20	H34	1.081773

Solvation input


CPCM Dielectric	-0.03076245Eh
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	-2488.78767116	Eh
Nuclear Repulsion	2340.50210095	Eh
Electronic Energy	-4829.28977212	Eh
One Electron Energy	-8085.25686882	Eh
Two Electron Energy	3255.96709670	Eh
Potential Energy	-4971.50778543	Eh
Kinetic Energy	2482.72011427	Eh
Virial Ratio	2.00244391
Dispersion correction	-0.022550911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.65476	-22.31064	1.34412
y	13.61722	-14.14465	-0.52743
z	-9.11462	7.95443	-1.16019
μ [Debye]			4.70808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78767116	Eh
Final Single Point Energy	-2488.81022208
CPCM Dielectric	-0.03076245	Eh
Nuclear Repulsion	2340.50210095	Eh
Dispersion correction	-0.022550911	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License