Chlorfenvinphos_CONF547_water

Title:	Chlorfenvinphos_CONF547_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385857
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_CONF547_water
Cl	-1.588641	0.915089	2.092090
Cl	-4.044223	0.746707	-2.647442
Cl	-1.466793	-2.390762	2.804228
P	2.065669	0.172958	-0.012189
O	1.479805	-1.256823	0.478694
O	3.581397	-0.271451	-0.021345
O	1.675855	0.286674	-1.546202
O	1.656873	1.310159	0.837688
C	-0.881595	-0.837572	0.141327
C	0.201424	-1.361470	0.992166
C	4.615547	0.472921	-0.705424
C	0.877030	1.364381	-2.088363
C	-1.732537	0.193535	0.534268
C	-1.028714	-1.356243	-1.144914
C	4.928151	1.790022	-0.040217
C	1.739931	2.535310	-2.484416
C	-2.710233	0.685389	-0.317701
C	-1.996727	-0.884809	-2.010118
C	-2.830142	0.136945	-1.582232
C	0.068694	-2.013162	2.139684
H	5.481798	-0.184917	-0.682943
H	4.332992	0.615205	-1.749990
H	0.379347	0.936430	-2.956529
H	0.106272	1.659944	-1.375423
H	-0.375333	-2.154339	-1.472146
H	5.812189	2.216359	-0.514244
H	4.119648	2.512984	-0.144592
H	5.148217	1.659721	1.019118
H	1.114154	3.294457	-2.954498
H	2.226866	2.992366	-1.622576
H	2.504344	2.241874	-3.203959
H	-3.359533	1.488601	0.001610
H	-2.096687	-1.307292	-2.999909
H	0.917429	-2.377478	2.702836

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	1.722834
Cl2	C19	1.726405
Cl3	C20	1.715203
P4	O6	1.579562
P4	O8	1.477373
P4	O5	1.621258
P4	O7	1.586847
O5	C10	1.381616
O6	C11	1.446209
O7	C12	1.446897
C9	C10	1.473542
C9	C14	1.394661
C9	C13	1.393444
C10	C20	1.326317
C11	H21	1.087955
C11	H22	1.091421
C11	C15	1.508303
C12	H23	1.088367
C12	H24	1.090738
C12	C16	1.507492
C13	C17	1.386961
C14	H25	1.082102
C14	C18	1.381259
C15	H28	1.089770
C15	H26	1.089949
C15	H27	1.089608
C16	H30	1.090309
C16	H31	1.090034
C16	H29	1.090357
C17	C19	1.383549
C17	H32	1.081064
C18	C19	1.386235
C18	H33	1.080819
C20	H34	1.081766

Solvation input


CPCM Dielectric	-0.03233247Eh
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	-2488.78719900	Eh
Nuclear Repulsion	2317.31505530	Eh
Electronic Energy	-4806.10225430	Eh
One Electron Energy	-8038.98903033	Eh
Two Electron Energy	3232.88677603	Eh
Potential Energy	-4971.50608481	Eh
Kinetic Energy	2482.71888581	Eh
Virial Ratio	2.00244422
Dispersion correction	-0.021442782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.76610	-31.64156	1.12454
y	13.50882	-13.51821	-0.00939
z	-17.52701	15.15849	-2.36852
μ [Debye]			6.66444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.787199	Eh
Final Single Point Energy	-2488.80864178
CPCM Dielectric	-0.03233247	Eh
Nuclear Repulsion	2317.3150553	Eh
Dispersion correction	-0.021442782	Eh

Report data

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