epyrifenacil_CONF8_gas

Title:	epyrifenacil_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364282
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_CONF8_gas
Cl	4.889472	-2.133770	-0.843821
F	0.075587	-3.544912	-1.260593
F	-4.699647	0.818742	2.010174
F	-5.373619	0.497321	-0.000163
F	-5.613784	-1.055395	1.453121
O	3.723460	0.052728	0.617278
O	-0.727185	-2.285598	2.192748
O	-1.063986	-0.528806	-1.969582
O	2.302612	1.689000	-1.065659
O	-0.793234	3.122988	-2.054185
O	-0.301129	1.958199	-0.195565
N	-0.872784	-1.347232	0.142291
N	-2.694353	-1.282173	1.636998
N	2.399120	3.424312	0.431917
C	0.515016	-1.581331	-0.057797
C	-3.417445	-0.618189	0.675936
C	-1.384973	-1.688015	1.382857
C	-1.575000	-0.738959	-0.897596
C	-2.931548	-0.371437	-0.547569
C	1.428136	-0.673360	0.443070
C	0.958783	-2.670624	-0.780061
C	-3.249829	-1.682080	2.929267
C	2.778763	-0.821856	0.188970
C	-4.791215	-0.092447	1.038068
C	2.305006	-2.858808	-1.015291
C	3.212215	-1.928163	-0.535808
C	3.377958	1.320174	0.974752
C	2.677627	2.186319	0.115761
C	3.785666	1.814147	2.192815
C	3.498380	3.135843	2.522178
C	1.403665	2.429532	-1.842990
C	2.799432	3.895851	1.608828
C	0.013663	2.460406	-1.237006
C	-2.201144	3.152076	-1.799242
C	-2.928203	2.538071	-2.974730
H	-3.507481	0.144405	-1.297643
H	1.060616	0.170972	1.009024
H	-3.964891	-2.494321	2.816155
H	-2.433471	-2.031434	3.548983
H	-3.719524	-0.844033	3.433707
H	2.645567	-3.714912	-1.580394
H	4.329257	1.170156	2.871752
H	3.806283	3.552927	3.470005
H	1.747974	3.452511	-2.015866
H	1.352888	1.918509	-2.805232
H	2.547779	4.928146	1.819193
H	-2.478572	4.198988	-1.667473
H	-2.429579	2.626257	-0.872329
H	-2.733786	3.084922	-3.896631
H	-2.625505	1.501927	-3.124652
H	-4.003904	2.561878	-2.796014

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	1.717655
F2	C21	1.332413
F3	C24	1.335530
F4	C24	1.328512
F5	C24	1.332726
O6	C27	1.361462
O6	C23	1.356760
O7	C17	1.202378
O8	C18	1.206007
O9	C28	1.335558
O9	C31	1.400263
O10	C34	1.431102
O10	C33	1.325850
O11	C33	1.198293
N12	C17	1.384729
N12	C18	1.394442
N12	C15	1.421558
N13	C22	1.462340
N13	C17	1.394192
N13	C16	1.373818
N14	C32	1.329556
N14	C28	1.307726
C15	C20	1.381690
C15	C21	1.380273
C16	C19	1.339383
C16	C24	1.514856
C18	C19	1.448383
C19	H36	1.077220
C20	C23	1.382321
C20	H37	1.080866
C21	C25	1.379515
C22	H39	1.082837
C22	H40	1.085079
C22	H38	1.088046
C23	C26	1.391797
C25	H41	1.080850
C25	C26	1.385291
C27	C29	1.376195
C27	C28	1.406604
C29	C30	1.392082
C29	H42	1.082207
C30	H43	1.080342
C30	C32	1.378531
C31	H44	1.093124
C31	C33	1.516666
C31	H45	1.090703
C32	H46	1.083151
C34	H47	1.091034
C34	C35	1.512412
C34	H48	1.089879
C35	H50	1.089815
C35	H51	1.090706
C35	H49	1.089378

Total SCF energy

	Value	Units
Total Energy	-2285.29208859	Eh
Nuclear Repulsion	4279.64233169	Eh
Electronic Energy	-6564.93442028	Eh
One Electron Energy	-11658.37710753	Eh
Two Electron Energy	5093.44268726	Eh
Potential Energy	-4563.13947433	Eh
Kinetic Energy	2277.84738574	Eh
Virial Ratio	2.00326831
Dispersion correction	-0.033124480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.34523	0.18642	-1.15882
y	24.08806	-23.01726	1.07080
z	-2.55249	3.15025	0.59776
μ [Debye]			4.28862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.29208859	Eh
Final Single Point Energy	-2285.32521307
Nuclear Repulsion	4279.64233169	Eh
Dispersion correction	-0.033124480	Eh

Report data

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