epyrifenacil_CONF28_octanol

Title:	epyrifenacil_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364256
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_CONF28_octanol
Cl	4.908256	-2.202142	-0.329022
F	0.120312	-3.676888	-0.842283
F	-5.391395	0.248533	1.098000
F	-5.586970	-0.609772	-0.857112
F	-5.689502	-1.877561	0.863946
O	3.663823	0.154773	0.719016
O	-0.921707	-2.029159	2.332214
O	-0.885642	-0.782564	-2.015165
O	2.368520	1.435300	-1.347799
O	-0.146936	2.072410	-0.788478
O	-0.369724	3.335069	-2.624402
N	-0.906580	-1.361302	0.176730
N	-2.898912	-1.368741	1.421363
N	2.467630	3.442542	-0.241776
C	0.496376	-1.578694	0.122333
C	-3.572973	-1.005102	0.280883
C	-1.540842	-1.619804	1.377888
C	-1.527424	-0.961058	-1.002206
C	-2.953712	-0.796160	-0.890345
C	1.375811	-0.599893	0.544714
C	0.984908	-2.752439	-0.419092
C	-3.552962	-1.622511	2.708010
C	2.739388	-0.777269	0.382577
C	-5.074667	-0.811820	0.351305
C	2.339133	-2.972736	-0.545821
C	3.212562	-1.974239	-0.148617
C	3.329996	1.477825	0.787488
C	2.714939	2.157471	-0.276870
C	3.681381	2.202063	1.903502
C	3.427558	3.570561	1.931984
C	1.624461	2.072844	-2.360656
C	2.817217	4.142588	0.836634
C	0.263959	2.579185	-1.932196
C	-1.400301	2.520346	-0.241758
C	-1.254673	3.835445	0.487411
H	-3.485906	-0.502366	-1.780865
H	0.982767	0.309475	0.980245
H	-4.348036	-0.909776	2.889523
H	-3.939491	-2.638132	2.759425
H	-2.826083	-1.489419	3.500192
H	2.707045	-3.898624	-0.967621
H	4.158510	1.704152	2.738249
H	3.695652	4.168085	2.791682
H	2.172308	2.902968	-2.811152
H	1.473209	1.316422	-3.133436
H	2.597964	5.202954	0.811994
H	-1.692188	1.731860	0.450121
H	-2.155602	2.575262	-1.026644
H	-2.209674	4.089918	0.949243
H	-0.510222	3.769884	1.281531
H	-0.981939	4.652518	-0.180045

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	1.720425
F2	C21	1.334625
F3	C24	1.334998
F4	C24	1.327987
F5	C24	1.332902
O6	C23	1.355166
O6	C27	1.366234
O7	C17	1.208982
O8	C18	1.212366
O9	C31	1.409243
O9	C28	1.337320
O10	C33	1.316718
O10	C34	1.438914
O11	C33	1.205016
N12	C17	1.382712
N12	C18	1.391234
N12	C15	1.420741
N13	C22	1.465483
N13	C17	1.381766
N13	C16	1.373785
N14	C28	1.309122
N14	C32	1.332383
C15	C20	1.381978
C15	C21	1.381840
C16	C19	1.341237
C16	C24	1.515718
C18	C19	1.440139
C19	H36	1.078226
C20	C23	1.384591
C20	H37	1.082183
C21	C25	1.377867
C22	H40	1.083337
C22	H38	1.083089
C22	H39	1.087904
C23	C26	1.392407
C25	C26	1.384791
C25	H41	1.081916
C27	C28	1.404661
C27	C29	1.376038
C29	H42	1.082760
C29	C30	1.392129
C30	C32	1.378232
C30	H43	1.080736
C31	C33	1.513580
C31	H44	1.091874
C31	H45	1.091898
C32	H46	1.083077
C34	H48	1.090661
C34	H47	1.088855
C34	C35	1.510755
C35	H51	1.089720
C35	H50	1.090473
C35	H49	1.090904

Solvation input


CPCM Dielectric	-0.04529019Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2285.31937681	Eh
Nuclear Repulsion	4282.72608556	Eh
Electronic Energy	-6568.04546237	Eh
One Electron Energy	-11663.82731540	Eh
Two Electron Energy	5095.78185303	Eh
Potential Energy	-4563.09608386	Eh
Kinetic Energy	2277.77670705	Eh
Virial Ratio	2.00331142
Dispersion correction	-0.034138447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.82605	-6.29539	-1.46934
y	30.16836	-29.65551	0.51285
z	8.65878	-6.10643	2.55235
μ [Debye]			7.59842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31937681	Eh
Final Single Point Energy	-2285.35351526
CPCM Dielectric	-0.04529019	Eh
Nuclear Repulsion	4282.72608556	Eh
Dispersion correction	-0.034138447	Eh

Report data

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