Chlorfenvinphos_CONF530_water

Title:	Chlorfenvinphos_CONF530_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385860
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_CONF530_water
Cl	-1.231616	1.300563	1.921169
Cl	-4.453924	0.827155	-2.319716
Cl	-1.280170	-2.013968	2.972866
P	2.154002	0.263221	0.170530
O	1.354980	-1.156093	0.178967
O	3.370973	-0.095820	-0.768372
O	1.279314	1.263099	-0.677371
O	2.431249	0.777793	1.525479
C	-1.015741	-0.728229	0.138326
C	0.159713	-1.229436	0.873934
C	4.527182	-0.823501	-0.285401
C	0.891081	1.067992	-2.057745
C	-1.705997	0.420436	0.515778
C	-1.408988	-1.376046	-1.029774
C	5.597405	0.121287	0.197318
C	1.695177	1.970559	-2.957864
C	-2.768195	0.906158	-0.230586
C	-2.466789	-0.914724	-1.791113
C	-3.136206	0.227101	-1.379765
C	0.164051	-1.779803	2.078985
H	4.234228	-1.525598	0.497101
H	4.872125	-1.405603	-1.137614
H	1.001005	0.022131	-2.348574
H	-0.169511	1.313232	-2.101730
H	-0.876676	-2.263076	-1.347537
H	6.475170	-0.456756	0.487001
H	5.898943	0.815592	-0.586700
H	5.272174	0.692330	1.066232
H	1.576921	3.018029	-2.681160
H	2.755642	1.721149	-2.940330
H	1.341146	1.854883	-3.982435
H	-3.290297	1.801614	0.076736
H	-2.760345	-1.436448	-2.690811
H	1.067732	-2.131911	2.558652

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	1.724756
Cl2	C19	1.726254
Cl3	C20	1.714535
P4	O5	1.628791
P4	O6	1.578438
P4	O8	1.475648
P4	O7	1.575998
O5	C10	1.384565
O6	C11	1.449000
O7	C12	1.447143
C9	C10	1.474456
C9	C14	1.392396
C9	C13	1.392248
C10	C20	1.324791
C11	H22	1.088161
C11	C15	1.506990
C11	H21	1.091362
C12	H23	1.091096
C12	H24	1.089464
C12	C16	1.507120
C13	C17	1.386092
C14	H25	1.082198
C14	C18	1.382533
C15	H28	1.089439
C15	H26	1.090193
C15	H27	1.089802
C16	H29	1.089836
C16	H30	1.089541
C16	H31	1.090167
C17	H32	1.081147
C17	C19	1.384617
C18	H33	1.080661
C18	C19	1.386034
C20	H34	1.081989

Solvation input


CPCM Dielectric	-0.03554526Eh
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	-2488.78895965	Eh
Nuclear Repulsion	2310.01474211	Eh
Electronic Energy	-4798.80370176	Eh
One Electron Energy	-8024.26911358	Eh
Two Electron Energy	3225.46541182	Eh
Potential Energy	-4971.51598638	Eh
Kinetic Energy	2482.72702674	Eh
Virial Ratio	2.00244164
Dispersion correction	-0.020727004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.51277	-32.76897	0.74380
y	1.49177	-2.97672	-1.48495
z	-18.12708	15.51391	-2.61316
μ [Debye]			7.87011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78895965	Eh
Final Single Point Energy	-2488.80968665
CPCM Dielectric	-0.03554526	Eh
Nuclear Repulsion	2310.01474211	Eh
Dispersion correction	-0.020727004	Eh

Report data

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