epyrifenacil_CONF147_octanol

Title:	epyrifenacil_CONF147_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364270
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_CONF147_octanol
Cl	4.477329	-1.665941	1.343319
F	-0.399529	-2.914890	1.248551
F	-5.272808	0.213356	-2.634566
F	-5.267756	-1.899527	-2.982900
F	-5.835704	-1.151844	-1.057392
O	3.653310	0.134445	-0.739767
O	-1.326058	0.663155	0.469863
O	-0.656878	-3.040058	-2.039514
O	2.318555	1.904704	0.826059
O	-0.324384	2.261675	3.105314
O	1.096458	0.568060	2.735838
N	-1.008854	-1.199146	-0.768523
N	-3.091597	-0.113411	-0.732384
N	2.489254	3.563459	-0.755579
C	0.319064	-1.293012	-0.273211
C	-3.555449	-1.049680	-1.623275
C	-1.783555	-0.158009	-0.292677
C	-1.421341	-2.175763	-1.669278
C	-2.791217	-2.046409	-2.093185
C	1.334225	-0.520522	-0.803973
C	0.597327	-2.186088	0.743595
C	-3.878423	1.037286	-0.276915
C	2.616954	-0.620880	-0.291702
C	-4.997079	-0.966422	-2.079076
C	1.874487	-2.337896	1.236211
C	2.880348	-1.540271	0.718314
C	3.399933	1.403960	-1.176976
C	2.723772	2.334893	-0.369637
C	3.849327	1.811708	-2.410157
C	3.619032	3.126863	-2.808286
C	1.304274	2.621051	1.493019
C	2.927608	3.956317	-1.952386
C	0.698968	1.679060	2.507025
C	-1.077753	1.504985	4.069408
C	-0.435318	1.517164	5.436086
H	-3.164099	-2.783019	-2.786663
H	1.111070	0.168226	-1.609704
H	-3.474608	1.385109	0.666026
H	-3.828321	1.850973	-0.998186
H	-4.910213	0.764230	-0.094261
H	2.075640	-3.045702	2.029175
H	4.371158	1.113461	-3.052527
H	3.959689	3.484191	-3.769609
H	1.702908	3.503998	2.002912
H	0.528207	2.964576	0.803809
H	2.717752	4.983426	-2.224814
H	-1.229453	0.486774	3.707776
H	-2.049735	1.995385	4.098258
H	-0.289291	2.534800	5.799245
H	-1.093945	1.005998	6.139658
H	0.524380	1.001685	5.447587

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	1.719527
F2	C21	1.334112
F3	C24	1.332843
F4	C24	1.326970
F5	C24	1.334733
O6	C27	1.366389
O6	C23	1.358423
O7	C17	1.210405
O8	C18	1.211810
O9	C28	1.333774
O9	C31	1.409523
O10	C34	1.438618
O10	C33	1.320848
O11	C33	1.201946
N12	C15	1.420391
N12	C17	1.382229
N12	C18	1.391146
N13	C16	1.373115
N13	C17	1.380690
N13	C22	1.466510
N14	C28	1.308940
N14	C32	1.333731
C15	C21	1.381633
C15	C20	1.381666
C16	C19	1.341020
C16	C24	1.514260
C18	C19	1.439788
C19	H36	1.078215
C20	H37	1.083224
C20	C23	1.384878
C21	C25	1.377263
C22	H38	1.083137
C22	H39	1.088498
C22	H40	1.082826
C23	C26	1.390967
C25	H41	1.081778
C25	C26	1.384261
C27	C28	1.405570
C27	C29	1.374390
C29	C30	1.393261
C29	H42	1.082818
C30	H43	1.080681
C30	C32	1.377906
C31	H44	1.094758
C31	H45	1.093298
C31	C33	1.510613
C32	H46	1.083148
C34	H47	1.091121
C34	C35	1.510192
C34	H48	1.089070
C35	H49	1.090317
C35	H50	1.090914
C35	H51	1.089436

Solvation input


CPCM Dielectric	-0.04598466Eh
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	-2285.31906615	Eh
Nuclear Repulsion	4220.43748096	Eh
Electronic Energy	-6505.75654711	Eh
One Electron Energy	-11541.29930619	Eh
Two Electron Energy	5035.54275908	Eh
Potential Energy	-4563.11152054	Eh
Kinetic Energy	2277.79245440	Eh
Virial Ratio	2.00330434
Dispersion correction	-0.031376481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.94673	-9.36207	-2.41534
y	27.74710	-25.55785	2.18925
z	18.90471	-19.61283	-0.70812
μ [Debye]			8.47916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31906615	Eh
Final Single Point Energy	-2285.35044263
CPCM Dielectric	-0.04598466	Eh
Nuclear Repulsion	4220.43748096	Eh
Dispersion correction	-0.031376481	Eh

Report data

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