Chlorfenvinphos_CONF535_water

Title:	Chlorfenvinphos_CONF535_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385859
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_CONF535_water
Cl	-0.527933	0.077617	2.894125
Cl	-4.683535	1.979039	0.099975
Cl	-0.712385	-3.549208	-0.115720
P	2.236452	0.373791	-0.705056
O	1.502791	-0.355988	0.544367
O	3.148652	1.417421	0.053882
O	3.277603	-0.723024	-1.171780
O	1.314587	0.899625	-1.734019
C	-0.888018	-0.436311	0.265549
C	0.399392	-1.152030	0.291742
C	2.708204	2.778527	0.282777
C	3.486756	-1.043651	-2.567481
C	-1.374217	0.215259	1.395941
C	-1.619952	-0.341010	-0.913698
C	1.522057	2.877260	1.210442
C	2.541827	-2.125740	-3.023821
C	-2.540947	0.960525	1.361061
C	-2.793011	0.390019	-0.975190
C	-3.234525	1.042458	0.164725
C	0.587657	-2.453361	0.116987
H	3.575867	3.274178	0.712573
H	2.495872	3.249649	-0.677833
H	3.387433	-0.146573	-3.179488
H	4.521905	-1.374045	-2.630037
H	-1.257862	-0.836547	-1.804529
H	0.610852	2.474197	0.767299
H	1.707269	2.374054	2.158630
H	1.339569	3.931153	1.421943
H	2.655255	-3.031863	-2.428525
H	1.501375	-1.802433	-2.975585
H	2.765736	-2.377732	-4.060855
H	-2.900434	1.462556	2.248482
H	-3.344759	0.459260	-1.901938
H	1.569480	-2.907823	0.133889

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	1.726180
Cl2	C19	1.726559
Cl3	C20	1.716142
P4	O6	1.580272
P4	O7	1.582665
P4	O5	1.622311
P4	O8	1.478209
O5	C10	1.383832
O6	C11	1.448792
O7	C12	1.447248
C9	C13	1.392379
C9	C10	1.473216
C9	C14	1.391198
C10	C20	1.326441
C11	H21	1.087765
C11	C15	1.509058
C11	H22	1.090785
C12	H23	1.090489
C12	H24	1.088396
C12	C16	1.507333
C13	C17	1.384882
C14	C18	1.383565
C14	H25	1.081779
C15	H27	1.089303
C15	H26	1.090472
C15	H28	1.090287
C16	H30	1.090594
C16	H29	1.090093
C16	H31	1.090447
C17	H32	1.081102
C17	C19	1.385274
C18	C19	1.385647
C18	H33	1.080778
C20	H34	1.082034

Solvation input


CPCM Dielectric	-0.02786994Eh
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	-2488.78873117	Eh
Nuclear Repulsion	2299.46213506	Eh
Electronic Energy	-4788.25086623	Eh
One Electron Energy	-8003.41192201	Eh
Two Electron Energy	3215.16105578	Eh
Potential Energy	-4971.51206764	Eh
Kinetic Energy	2482.72333647	Eh
Virial Ratio	2.00244304
Dispersion correction	-0.021120218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.30201	-22.29856	1.00345
y	6.33065	-6.27666	0.05400
z	-14.78026	14.13231	-0.64795
μ [Debye]			3.03919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78873117	Eh
Final Single Point Energy	-2488.80985139
CPCM Dielectric	-0.02786994	Eh
Nuclear Repulsion	2299.46213506	Eh
Dispersion correction	-0.021120218	Eh

Report data

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