epyrifenacil_CONF26_water

Title:	epyrifenacil_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364221
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H16ClF4N3O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
epyrifenacil_CONF26_water
Cl	4.932011	-2.184147	0.794106
F	0.230396	-3.923936	0.341522
F	-5.592031	-1.858371	-1.026086
F	-5.205218	0.266009	-1.106668
F	-5.023744	-0.932490	-2.871063
O	3.765142	0.176867	-0.323178
O	-1.164303	-1.059106	1.494083
O	-0.318783	-2.131209	-2.816506
O	2.438306	1.746375	1.428581
O	-0.466105	3.370160	2.680189
O	-0.250599	1.889928	1.009612
N	-0.750136	-1.567438	-0.666121
N	-2.927507	-1.062129	0.057234
N	2.306658	3.477841	-0.087552
C	0.624453	-1.718171	-0.337202
C	-3.348777	-1.181905	-1.243964
C	-1.593974	-1.215356	0.371813
C	-1.131426	-1.781392	-1.983879
C	-2.524841	-1.532277	-2.242797
C	1.503305	-0.665762	-0.527582
C	1.085192	-2.913861	0.175968
C	-3.803552	-0.678672	1.171122
C	2.835538	-0.802573	-0.175743
C	-4.807766	-0.921974	-1.562356
C	2.409218	-3.077202	0.525379
C	3.276767	-2.013968	0.353165
C	3.351495	1.430540	-0.695256
C	2.681226	2.259886	0.213859
C	3.625964	1.912817	-1.951985
C	3.237493	3.211942	-2.268908
C	1.666585	2.510832	2.325059
C	2.579773	3.946513	-1.306744
C	0.214425	2.547129	1.907303
C	-1.898981	3.442041	2.528421
C	-2.588409	2.342739	3.298770
H	-2.866922	-1.634672	-3.259963
H	1.130470	0.252896	-0.960795
H	-3.854900	0.402386	1.272796
H	-4.796936	-1.088804	1.046604
H	-3.408501	-1.100402	2.086437
H	2.754890	-4.018590	0.930699
H	4.139887	1.288366	-2.671303
H	3.436208	3.630952	-3.244488
H	1.735907	2.002421	3.288708
H	2.055856	3.522002	2.456116
H	2.253952	4.958118	-1.512845
H	-2.164721	3.422519	1.471901
H	-2.166606	4.419384	2.923278
H	-3.667358	2.461562	3.197099
H	-2.326575	1.352793	2.927930
H	-2.347889	2.391247	4.360199

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	C26	1.721401
F2	C21	1.333543
F3	C24	1.333978
F4	C24	1.333013
F5	C24	1.326451
O6	C27	1.371584
O6	C23	1.358383
O7	C17	1.211826
O8	C18	1.214919
O9	C28	1.340990
O9	C31	1.408411
O10	C34	1.442683
O10	C33	1.318277
O11	C33	1.205823
N12	C17	1.383232
N12	C18	1.388396
N12	C15	1.421409
N13	C17	1.378676
N13	C16	1.372928
N13	C22	1.468074
N14	C28	1.309414
N14	C32	1.334419
C15	C21	1.380325
C15	C20	1.384265
C16	C19	1.341379
C16	C24	1.515779
C18	C19	1.438993
C19	H36	1.078022
C20	C23	1.384685
C20	H37	1.081948
C21	C25	1.379062
C22	H38	1.087042
C22	H39	1.081908
C22	H40	1.082462
C23	C26	1.393522
C25	H41	1.081658
C25	C26	1.383028
C27	C28	1.401273
C27	C29	1.373788
C29	C30	1.392507
C29	H42	1.082347
C30	H43	1.080191
C30	C32	1.377661
C31	H44	1.091745
C31	C33	1.511491
C31	H45	1.091409
C32	H46	1.082581
C34	H47	1.089602
C34	H48	1.087536
C34	C35	1.509044
C35	H51	1.089419
C35	H49	1.090223
C35	H50	1.089070

Solvation input


CPCM Dielectric	-0.05530114Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2285.31408193	Eh
Nuclear Repulsion	4205.19128137	Eh
Electronic Energy	-6490.50536330	Eh
One Electron Energy	-11511.25227090	Eh
Two Electron Energy	5020.74690760	Eh
Potential Energy	-4563.07518413	Eh
Kinetic Energy	2277.76110220	Eh
Virial Ratio	2.00331597
Dispersion correction	-0.030911778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63389	-0.46818	-2.10208
y	30.64302	-28.58569	2.05733
z	17.06553	-16.42530	0.64023
μ [Debye]			7.65129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31408193	Eh
Final Single Point Energy	-2285.34499371
CPCM Dielectric	-0.05530114	Eh
Nuclear Repulsion	4205.19128137	Eh
Dispersion correction	-0.030911778	Eh

Report data

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