epyrifenacil_CONF27_octanol

Title:	epyrifenacil_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364257
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_CONF27_octanol
Cl	4.858639	-2.209232	-0.339042
F	0.053975	-3.625517	-0.851453
F	-5.637811	-2.057840	0.774094
F	-5.554935	0.059850	1.187283
F	-5.622647	-0.640247	-0.834374
O	3.648879	0.139049	0.754774
O	-0.984189	-2.196648	2.283942
O	-0.897520	-0.491713	-1.908680
O	2.388758	1.481560	-1.300733
O	-0.074945	2.348702	-0.803993
O	-0.214839	3.473776	-2.730113
N	-0.942186	-1.314247	0.203791
N	-2.939611	-1.416834	1.433821
N	2.599946	3.480372	-0.194279
C	0.457703	-1.542912	0.135778
C	-3.608727	-0.971483	0.321538
C	-1.586461	-1.683373	1.370021
C	-1.550041	-0.777297	-0.927274
C	-2.979726	-0.638065	-0.815674
C	1.348137	-0.576289	0.564586
C	0.930350	-2.714914	-0.422750
C	-3.574957	-1.712957	2.721322
C	2.709089	-0.768842	0.398048
C	-5.120864	-0.898352	0.366791
C	2.281378	-2.948347	-0.557872
C	3.166515	-1.964354	-0.151177
C	3.359292	1.471770	0.830773
C	2.776095	2.183717	-0.230493
C	3.741928	2.174413	1.950586
C	3.556542	3.553532	1.983147
C	1.725802	2.165249	-2.338850
C	2.984389	4.159176	0.885307
C	0.376335	2.744448	-1.973731
C	-1.329231	2.882536	-0.344964
C	-1.512470	2.466394	1.091160
H	-3.510403	-0.289894	-1.687450
H	0.965037	0.331278	1.014127
H	-2.884743	-1.460207	3.519132
H	-4.456376	-1.103352	2.871177
H	-3.835045	-2.766471	2.801058
H	2.637254	-3.872959	-0.992570
H	4.195079	1.651144	2.783214
H	3.852020	4.134515	2.845130
H	2.337121	2.968633	-2.755632
H	1.571124	1.425152	-3.126073
H	2.825953	5.230360	0.860021
H	-2.136799	2.504195	-0.974958
H	-1.315120	3.970840	-0.429718
H	-0.711930	2.849901	1.724731
H	-2.452907	2.875225	1.461607
H	-1.557211	1.383371	1.204625

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	1.720041
F2	C21	1.334548
F3	C24	1.333245
F4	C24	1.334082
F5	C24	1.327103
O6	C27	1.365936
O6	C23	1.354520
O7	C17	1.208898
O8	C18	1.212642
O9	C28	1.337336
O9	C31	1.408768
O10	C33	1.314745
O10	C34	1.438374
O11	C33	1.205620
N12	C17	1.382547
N12	C18	1.391801
N12	C15	1.420071
N13	C22	1.465951
N13	C17	1.380626
N13	C16	1.372307
N14	C28	1.309066
N14	C32	1.331945
C15	C20	1.382429
C15	C21	1.381643
C16	C24	1.514581
C16	C19	1.341664
C18	C19	1.440777
C19	H36	1.078348
C20	C23	1.384558
C20	H37	1.082835
C21	C25	1.377688
C22	H38	1.084794
C22	H39	1.082116
C22	H40	1.088070
C23	C26	1.392888
C25	C26	1.384598
C25	H41	1.081905
C27	C28	1.404732
C27	C29	1.376263
C29	H42	1.082786
C29	C30	1.391904
C30	C32	1.378193
C30	H43	1.080677
C31	C33	1.513223
C31	H44	1.092174
C31	H45	1.091508
C32	H46	1.083133
C34	C35	1.506387
C34	H48	1.091690
C34	H47	1.091879
C35	H51	1.089869
C35	H49	1.090575
C35	H50	1.090319

Solvation input


CPCM Dielectric	-0.04602608Eh
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	-2285.32009428	Eh
Nuclear Repulsion	4280.25807783	Eh
Electronic Energy	-6565.57817211	Eh
One Electron Energy	-11658.89108197	Eh
Two Electron Energy	5093.31290986	Eh
Potential Energy	-4563.09785966	Eh
Kinetic Energy	2277.77776538	Eh
Virial Ratio	2.00331127
Dispersion correction	-0.034386266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.03153	-6.49448	-1.46295
y	27.67145	-27.18636	0.48510
z	10.12327	-7.52690	2.59637
μ [Debye]			7.67467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.32009428	Eh
Final Single Point Energy	-2285.35448055
CPCM Dielectric	-0.04602608	Eh
Nuclear Repulsion	4280.25807783	Eh
Dispersion correction	-0.034386266	Eh

Report data

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