Chlorfenvinphos_CONF97_water

Title:	Chlorfenvinphos_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385841
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_CONF97_water
Cl	-0.069543	0.018488	2.627583
Cl	-4.435410	2.333948	0.557844
Cl	-1.427653	-3.624562	0.172341
P	1.702378	0.323629	-1.103819
O	1.394058	-0.907470	-0.082563
O	1.410407	1.643949	-0.292004
O	3.278513	0.248209	-1.185992
O	0.929685	0.246942	-2.358844
C	-1.004284	-0.550731	0.159282
C	0.138123	-1.468270	-0.002363
C	2.177043	2.105630	0.848242
C	3.960696	-0.531887	-2.199534
C	-1.172381	0.208653	1.313289
C	-1.933422	-0.404747	-0.865883
C	3.169394	3.160805	0.432715
C	3.813306	-2.019243	-1.998634
C	-2.222845	1.099762	1.451430
C	-2.995737	0.473783	-0.753500
C	-3.123055	1.222694	0.405292
C	0.059231	-2.791645	-0.046936
H	1.444117	2.515541	1.540366
H	2.669278	1.269448	1.346842
H	3.601990	-0.228320	-3.183610
H	5.002541	-0.231020	-2.115269
H	-1.818152	-0.985533	-1.770912
H	3.930597	2.769157	-0.240551
H	2.675001	4.003495	-0.050091
H	3.674398	3.537199	1.322705
H	2.792160	-2.363893	-2.164635
H	4.449353	-2.527723	-2.723746
H	4.132611	-2.325318	-1.002870
H	-2.337850	1.680390	2.355982
H	-3.706383	0.575106	-1.561432
H	0.924443	-3.425030	-0.193131

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	1.726205
Cl2	C19	1.726393
Cl3	C20	1.718330
P4	O6	1.577192
P4	O7	1.580077
P4	O8	1.475813
P4	O5	1.628997
O5	C10	1.377789
O6	C11	1.449497
O7	C12	1.449548
C9	C10	1.474144
C9	C14	1.391248
C9	C13	1.391637
C10	C20	1.326474
C11	H22	1.090916
C11	H21	1.088229
C11	C15	1.506923
C12	H24	1.087687
C12	H23	1.090518
C12	C16	1.508082
C13	C17	1.384425
C14	H25	1.081516
C14	C18	1.383097
C15	H26	1.089085
C15	H27	1.089795
C15	H28	1.090314
C16	H31	1.089580
C16	H29	1.090449
C16	H30	1.090365
C17	H32	1.081004
C17	C19	1.385603
C18	C19	1.385596
C18	H33	1.080758
C20	H34	1.082193

Solvation input


CPCM Dielectric	-0.03019500Eh
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	-2488.78854183	Eh
Nuclear Repulsion	2306.64684809	Eh
Electronic Energy	-4795.43538992	Eh
One Electron Energy	-8017.82987830	Eh
Two Electron Energy	3222.39448837	Eh
Potential Energy	-4971.50801100	Eh
Kinetic Energy	2482.71946917	Eh
Virial Ratio	2.00244453
Dispersion correction	-0.020680805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.45253	-30.49455	1.95798
y	5.55172	-5.65315	-0.10142
z	-11.46361	12.02679	0.56318
μ [Debye]			5.18498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78854183	Eh
Final Single Point Energy	-2488.80922264
CPCM Dielectric	-0.030195	Eh
Nuclear Repulsion	2306.64684809	Eh
Dispersion correction	-0.020680805	Eh

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