Chlorfenvinphos_CONF266_water

Title:	Chlorfenvinphos_CONF266_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385904
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_CONF266_water
Cl	-1.142817	1.847471	1.873347
Cl	-4.275091	0.552805	-2.263192
Cl	-0.981620	-3.025275	2.441251
P	2.150480	0.407701	0.146334
O	1.269090	0.035372	1.445173
O	2.455066	-1.037273	-0.421412
O	1.165858	1.015398	-0.938282
O	3.264345	1.284963	0.555745
C	-0.925677	-0.507522	0.554280
C	0.207716	-0.846570	1.429059
C	3.218030	-1.234610	-1.637598
C	1.100297	2.432852	-1.219609
C	-1.590096	0.713128	0.651697
C	-1.324437	-1.392379	-0.442575
C	4.702929	-1.213304	-1.376610
C	2.040710	2.796317	-2.340905
C	-2.618393	1.051712	-0.209869
C	-2.355180	-1.083033	-1.312369
C	-2.991353	0.140736	-1.184921
C	0.298766	-1.901155	2.230031
H	2.901091	-2.206042	-2.011398
H	2.936072	-0.486328	-2.381284
H	0.064100	2.621401	-1.496773
H	1.313745	3.011818	-0.320267
H	-0.805695	-2.335271	-0.552444
H	4.988165	-1.950918	-0.626772
H	5.224554	-1.459330	-2.301814
H	5.048612	-0.232093	-1.053082
H	1.818717	2.229872	-3.245371
H	1.929612	3.855693	-2.573920
H	3.081559	2.623445	-2.066304
H	-3.120973	2.004533	-0.118341
H	-2.646016	-1.783721	-2.082291
H	1.181896	-2.098482	2.823477

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	1.726042
Cl2	C19	1.726399
Cl3	C20	1.716872
P4	O5	1.613214
P4	O8	1.475771
P4	O6	1.582106
P4	O7	1.585928
O5	C10	1.380071
O6	C11	1.449194
O7	C12	1.446589
C9	C10	1.471316
C9	C14	1.391295
C9	C13	1.393172
C10	C20	1.327402
C11	C15	1.507811
C11	H22	1.092014
C11	H21	1.088052
C12	H23	1.089071
C12	H24	1.090678
C12	C16	1.507909
C13	C17	1.383593
C14	H25	1.081762
C14	C18	1.383715
C15	H26	1.089812
C15	H28	1.089469
C15	H27	1.090240
C16	H31	1.090256
C16	H30	1.090374
C16	H29	1.090046
C17	C19	1.385533
C17	H32	1.081125
C18	C19	1.385124
C18	H33	1.080893
C20	H34	1.082144

Solvation input


CPCM Dielectric	-0.03129271Eh
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	-2488.78833356	Eh
Nuclear Repulsion	2311.99708482	Eh
Electronic Energy	-4800.78541838	Eh
One Electron Energy	-8027.81424743	Eh
Two Electron Energy	3227.02882905	Eh
Potential Energy	-4971.51402892	Eh
Kinetic Energy	2482.72569536	Eh
Virial Ratio	2.00244193
Dispersion correction	-0.020651854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.42223	-29.67987	-0.25763
y	3.99554	-4.70237	-0.70683
z	-20.02121	17.83511	-2.18610
μ [Debye]			5.87645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78833356	Eh
Final Single Point Energy	-2488.80898541
CPCM Dielectric	-0.03129271	Eh
Nuclear Repulsion	2311.99708482	Eh
Dispersion correction	-0.020651854	Eh

Report data

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