Chlorfenvinphos_CONF205_water

Title:	Chlorfenvinphos_CONF205_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385913
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_CONF205_water
Cl	-0.663180	0.733208	2.585106
Cl	-4.614943	1.614573	-0.919043
Cl	-0.996541	-3.733230	0.947319
P	1.963022	0.385590	-0.331804
O	1.454935	-0.674869	0.780762
O	3.358364	0.799019	0.287220
O	2.357847	-0.569823	-1.527614
O	1.021627	1.483328	-0.636932
C	-0.936937	-0.678402	0.296250
C	0.292269	-1.405128	0.655398
C	3.442803	1.760143	1.370479
C	2.340505	-0.110728	-2.903199
C	-1.443492	0.342939	1.095542
C	-1.605782	-0.981944	-0.884972
C	3.565310	3.171512	0.855936
C	1.004097	-0.373887	-3.547582
C	-2.575982	1.052292	0.736861
C	-2.738924	-0.286902	-1.270311
C	-3.208442	0.728008	-0.453171
C	0.378638	-2.704901	0.910603
H	2.584285	1.656352	2.037333
H	4.329479	1.472329	1.931544
H	2.604525	0.946535	-2.954054
H	3.131750	-0.670987	-3.397060
H	-1.220598	-1.763216	-1.526921
H	4.416637	3.280581	0.185105
H	2.665431	3.497472	0.337073
H	3.720905	3.840416	1.702308
H	0.736848	-1.429282	-3.493855
H	0.208676	0.213976	-3.090125
H	1.059221	-0.097155	-4.600806
H	-2.956015	1.841636	1.370192
H	-3.238147	-0.531820	-2.197106
H	1.318271	-3.187608	1.145225

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	1.726267
Cl2	C19	1.726638
Cl3	C20	1.717535
P4	O8	1.477957
P4	O5	1.618805
P4	O6	1.581485
P4	O7	1.580716
O5	C10	1.378690
O6	C11	1.450634
O7	C12	1.450277
C9	C10	1.472435
C9	C14	1.390963
C9	C13	1.392337
C10	C20	1.327403
C11	H21	1.092026
C11	H22	1.088037
C11	C15	1.507224
C12	H23	1.090916
C12	H24	1.088052
C12	C16	1.506807
C13	C17	1.383607
C14	H25	1.082059
C14	C18	1.384045
C15	H26	1.089343
C15	H27	1.088692
C15	H28	1.089949
C16	H30	1.089745
C16	H29	1.090031
C16	H31	1.090367
C17	H32	1.081017
C17	C19	1.386125
C18	C19	1.384994
C18	H33	1.080813
C20	H34	1.082111

Solvation input


CPCM Dielectric	-0.02919378Eh
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	-2488.78797477	Eh
Nuclear Repulsion	2303.52439145	Eh
Electronic Energy	-4792.31236623	Eh
One Electron Energy	-8011.93159225	Eh
Two Electron Energy	3219.61922603	Eh
Potential Energy	-4971.50805882	Eh
Kinetic Energy	2482.72008404	Eh
Virial Ratio	2.00244405
Dispersion correction	-0.020284743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.61856	-24.39788	1.22068
y	10.16018	-10.48607	-0.32589
z	-15.33598	14.53721	-0.79877
μ [Debye]			3.79937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78797477	Eh
Final Single Point Energy	-2488.80825952
CPCM Dielectric	-0.02919378	Eh
Nuclear Repulsion	2303.52439145	Eh
Dispersion correction	-0.020284743	Eh

Report data

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