Chlorfenvinphos_CONF394_water

Title:	Chlorfenvinphos_CONF394_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385878
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_CONF394_water
Cl	-1.343355	1.611880	2.069707
Cl	-4.375727	0.396823	-2.169087
Cl	-0.801671	-3.161419	2.253264
P	2.145835	0.518263	0.153159
O	1.275794	0.069787	1.436799
O	2.210496	-0.754627	-0.791158
O	1.126521	1.473430	-0.589161
O	3.437868	1.087740	0.585088
C	-0.893707	-0.558818	0.520924
C	0.265101	-0.870062	1.374025
C	3.408353	-1.558035	-0.928897
C	1.503084	2.153072	-1.812641
C	-1.679650	0.570659	0.735684
C	-1.212041	-1.385514	-0.552348
C	4.283167	-1.035262	-2.038848
C	1.905354	3.576148	-1.527899
C	-2.753031	0.875075	-0.083320
C	-2.281648	-1.106953	-1.384923
C	-3.039381	0.026498	-1.140543
C	0.417514	-1.960610	2.114585
H	3.947742	-1.599150	0.018246
H	3.051107	-2.562216	-1.149468
H	2.304083	1.613172	-2.323174
H	0.622460	2.110655	-2.451194
H	-0.606159	-2.260545	-0.745234
H	5.138340	-1.700599	-2.160762
H	3.746654	-1.003717	-2.986942
H	4.665596	-0.038840	-1.818103
H	1.098750	4.131252	-1.049692
H	2.789796	3.624421	-0.893057
H	2.141501	4.073818	-2.468638
H	-3.355591	1.753264	0.102456
H	-2.511172	-1.761606	-2.213811
H	1.309776	-2.144306	2.698590

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	1.725356
Cl2	C19	1.726518
Cl3	C20	1.716854
P4	O5	1.614259
P4	O8	1.476555
P4	O6	1.586242
P4	O7	1.581893
O5	C10	1.381578
O6	C11	1.448895
O7	C12	1.449350
C9	C10	1.472240
C9	C14	1.391645
C9	C13	1.392676
C10	C20	1.327009
C11	H21	1.090739
C11	C15	1.506845
C11	H22	1.088419
C12	C16	1.506003
C12	H23	1.092582
C12	H24	1.088599
C13	C17	1.384046
C14	H25	1.081655
C14	C18	1.383776
C15	H28	1.089879
C15	H26	1.090347
C15	H27	1.089827
C16	H30	1.089767
C16	H31	1.090152
C16	H29	1.089694
C17	C19	1.385568
C17	H32	1.081114
C18	C19	1.385133
C18	H33	1.080883
C20	H34	1.082099

Solvation input


CPCM Dielectric	-0.03241876Eh
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	-2488.78834966	Eh
Nuclear Repulsion	2301.59398073	Eh
Electronic Energy	-4790.38233039	Eh
One Electron Energy	-8007.23093881	Eh
Two Electron Energy	3216.84860843	Eh
Potential Energy	-4971.50735298	Eh
Kinetic Energy	2482.71900332	Eh
Virial Ratio	2.00244464
Dispersion correction	-0.020034224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.07487	-29.90277	0.17210
y	5.21965	-6.40018	-1.18054
z	-19.77309	17.62435	-2.14875
μ [Debye]			6.24704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78834966	Eh
Final Single Point Energy	-2488.80838389
CPCM Dielectric	-0.03241876	Eh
Nuclear Repulsion	2301.59398073	Eh
Dispersion correction	-0.020034224	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License