Chlorfenvinphos_CONF172_water

Title:	Chlorfenvinphos_CONF172_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385924
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_CONF172_water
Cl	-0.767172	1.517778	2.186095
Cl	-4.031781	1.099469	-2.044356
Cl	-1.222040	-3.108798	2.313707
P	2.300652	0.045840	0.024154
O	1.548180	-0.504278	1.343323
O	2.024228	-1.130646	-0.993395
O	1.420877	1.240633	-0.532427
O	3.697876	0.387057	0.357294
C	-0.756806	-0.610113	0.526559
C	0.337800	-1.168618	1.339353
C	2.641503	-1.203194	-2.304049
C	1.674559	2.619507	-0.171764
C	-1.321822	0.628668	0.814111
C	-1.235885	-1.311481	-0.574692
C	1.948651	-0.331765	-3.321698
C	2.531977	3.292147	-1.212339
C	-2.330432	1.167749	0.034778
C	-2.244643	-0.799041	-1.371074
C	-2.777540	0.440522	-1.057361
C	0.250093	-2.247502	2.106390
H	3.700032	-0.952629	-2.220052
H	2.567193	-2.252516	-2.580958
H	0.693029	3.086356	-0.112925
H	2.130397	2.680174	0.817213
H	-0.806607	-2.273665	-0.819096
H	2.111383	0.730164	-3.144783
H	2.354648	-0.565360	-4.305998
H	0.876409	-0.524862	-3.349494
H	3.519087	2.835778	-1.279511
H	2.062505	3.260399	-2.195526
H	2.665194	4.339604	-0.940603
H	-2.759219	2.130217	0.276365
H	-2.602313	-1.358693	-2.223592
H	1.091611	-2.635356	2.664968

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	1.726411
Cl2	C19	1.726699
Cl3	C20	1.718135
P4	O7	1.584713
P4	O8	1.476362
P4	O6	1.579853
P4	O5	1.615256
O5	C10	1.380718
O6	C11	1.450554
O7	C12	1.447662
C9	C13	1.391585
C9	C10	1.473338
C9	C14	1.390751
C10	C20	1.326661
C11	H21	1.091019
C11	H22	1.087785
C11	C15	1.508324
C12	C16	1.506787
C12	H24	1.090662
C12	H23	1.088490
C13	C17	1.383930
C14	H25	1.081578
C14	C18	1.383623
C15	H27	1.090067
C15	H26	1.088795
C15	H28	1.089845
C16	H31	1.090300
C16	H29	1.089574
C16	H30	1.089986
C17	H32	1.081003
C17	C19	1.386193
C18	H33	1.080706
C18	C19	1.385248
C20	H34	1.081939

Solvation input


CPCM Dielectric	-0.03079700Eh
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	-2488.78762682	Eh
Nuclear Repulsion	2336.61792267	Eh
Electronic Energy	-4825.40554949	Eh
One Electron Energy	-8077.03154095	Eh
Two Electron Energy	3251.62599146	Eh
Potential Energy	-4971.50851521	Eh
Kinetic Energy	2482.72088839	Eh
Virial Ratio	2.00244358
Dispersion correction	-0.021757756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.68808	-23.34609	-0.65802
y	8.63488	-8.52569	0.10919
z	-21.72795	19.81970	-1.90825
μ [Debye]			5.13815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78762682	Eh
Final Single Point Energy	-2488.80938458
CPCM Dielectric	-0.030797	Eh
Nuclear Repulsion	2336.61792267	Eh
Dispersion correction	-0.021757756	Eh

Report data

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