Chlorfenvinphos_CONF175_water

Title:	Chlorfenvinphos_CONF175_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385923
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_CONF175_water
Cl	-0.995919	1.960327	1.689212
Cl	-4.416801	0.282142	-2.069556
Cl	-0.636182	-2.653541	2.672305
P	2.153605	0.459563	-0.442913
O	1.503756	0.192732	1.015718
O	2.250453	-0.967139	-1.130405
O	0.979653	1.135271	-1.257339
O	3.403482	1.228378	-0.287197
C	-0.780719	-0.445449	0.479076
C	0.451612	-0.666510	1.253303
C	3.447085	-1.779682	-1.064550
C	1.190566	2.265549	-2.137407
C	-1.500040	0.742087	0.576866
C	-1.217985	-1.407932	-0.424158
C	3.663969	-2.396258	0.293764
C	0.756289	3.538753	-1.461361
C	-2.622038	0.977033	-0.197100
C	-2.338196	-1.200634	-1.210011
C	-3.025016	-0.004089	-1.089173
C	0.627117	-1.598578	2.181242
H	3.295176	-2.549545	-1.817955
H	4.305626	-1.179842	-1.368644
H	2.234394	2.318806	-2.447206
H	0.592279	2.061808	-3.023125
H	-0.663371	-2.331354	-0.523751
H	2.804151	-2.987565	0.607291
H	4.525123	-3.062556	0.238372
H	3.877822	-1.649123	1.058291
H	1.359241	3.749369	-0.578631
H	0.877351	4.369575	-2.156731
H	-0.292631	3.497265	-1.168334
H	-3.168863	1.905202	-0.106601
H	-2.659851	-1.958118	-1.910659
H	1.565612	-1.732638	2.702644

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	1.724981
Cl2	C19	1.726310
Cl3	C20	1.717561
P4	O6	1.586664
P4	O8	1.475641
P4	O5	1.618983
P4	O7	1.580517
O5	C10	1.379040
O6	C11	1.447927
O7	C12	1.447941
C9	C10	1.472051
C9	C14	1.390470
C9	C13	1.391843
C10	C20	1.326885
C11	C15	1.507389
C11	H22	1.090584
C11	H21	1.087835
C12	H23	1.090132
C12	H24	1.088097
C12	C16	1.505551
C13	C17	1.383149
C14	H25	1.081769
C14	C18	1.383983
C15	H26	1.089601
C15	H28	1.090158
C15	H27	1.090233
C16	H30	1.090165
C16	H31	1.089871
C16	H29	1.089551
C17	C19	1.385924
C17	H32	1.081067
C18	C19	1.384934
C18	H33	1.080811
C20	H34	1.081945

Solvation input


CPCM Dielectric	-0.03059919Eh
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	-2488.78727389	Eh
Nuclear Repulsion	2331.47007248	Eh
Electronic Energy	-4820.25734638	Eh
One Electron Energy	-8066.99194039	Eh
Two Electron Energy	3246.73459401	Eh
Potential Energy	-4971.52259124	Eh
Kinetic Energy	2482.73531734	Eh
Virial Ratio	2.00243762
Dispersion correction	-0.021622624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.15764	-24.18633	-0.02869
y	0.54633	-1.76345	-1.21712
z	-12.47738	11.18552	-1.29187
μ [Debye]			4.51205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78727389	Eh
Final Single Point Energy	-2488.80889652
CPCM Dielectric	-0.03059919	Eh
Nuclear Repulsion	2331.47007248	Eh
Dispersion correction	-0.021622624	Eh

Report data

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