epyrifenacil_CONF13_gas

Title:	epyrifenacil_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364304
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_CONF13_gas
Cl	4.994643	-2.219520	-0.502892
F	0.191962	-3.610793	-1.079427
F	-5.626080	-1.731639	0.530248
F	-5.223312	0.129669	1.552012
F	-5.384837	0.083455	-0.583870
O	3.786053	0.037599	0.792372
O	-0.819033	-2.230257	2.220403
O	-0.790069	-0.474785	-1.960926
O	2.394951	1.604967	-1.000459
O	-0.664114	3.113510	-2.003692
O	-0.189038	2.005138	-0.108016
N	-0.802631	-1.357971	0.135005
N	-2.796448	-1.468105	1.389269
N	2.546279	3.425353	0.385423
C	0.595733	-1.597208	0.047151
C	-3.448309	-0.857749	0.346468
C	-1.427104	-1.724230	1.315124
C	-1.410709	-0.753578	-0.964814
C	-2.825391	-0.508324	-0.786893
C	1.489559	-0.672777	0.550499
C	1.064004	-2.724813	-0.597231
C	-3.443958	-1.821565	2.652163
C	2.849593	-0.845281	0.366003
C	-4.934173	-0.591526	0.467647
C	2.416174	-2.938014	-0.756944
C	3.307014	-1.989374	-0.281895
C	3.464127	1.332453	1.061347
C	2.787882	2.161829	0.148176
C	3.887630	1.892583	2.245485
C	3.639662	3.239876	2.489845
C	1.500325	2.316534	-1.810116
C	2.962102	3.959998	1.529031
C	0.129181	2.447323	-1.175567
C	-2.064502	3.207355	-1.724831
C	-2.834722	2.683213	-2.916320
H	-3.348447	-0.044893	-1.606324
H	1.102677	0.200412	1.056550
H	-4.384001	-2.335761	2.481024
H	-2.786626	-2.495099	3.188467
H	-3.610218	-0.942016	3.271196
H	2.774222	-3.823390	-1.262767
H	4.414575	1.277753	2.963473
H	3.962268	3.707637	3.408609
H	1.877597	3.307680	-2.074797
H	1.399965	1.730617	-2.724728
H	2.742018	5.010865	1.671971
H	-2.289233	4.259803	-1.542007
H	-2.309415	2.651355	-0.819855
H	-3.905755	2.748197	-2.721741
H	-2.624352	3.258578	-3.817208
H	-2.582814	1.641301	-3.114682

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	1.717527
F2	C21	1.333391
F3	C24	1.335107
F4	C24	1.334006
F5	C24	1.328302
O6	C27	1.361114
O6	C23	1.355812
O7	C17	1.202224
O8	C18	1.206300
O9	C28	1.335609
O9	C31	1.400795
O10	C34	1.430964
O10	C33	1.326240
O11	C33	1.198522
N12	C17	1.384483
N12	C18	1.394508
N12	C15	1.421399
N13	C22	1.462568
N13	C17	1.395063
N13	C16	1.372913
N14	C32	1.329133
N14	C28	1.308110
C15	C20	1.380890
C15	C21	1.380579
C16	C19	1.339639
C16	C24	1.514381
C18	C19	1.446766
C19	H36	1.076951
C20	C23	1.383289
C20	H37	1.080844
C21	C25	1.378161
C22	H39	1.083215
C22	H40	1.088325
C22	H38	1.085065
C23	C26	1.392104
C25	H41	1.080715
C25	C26	1.385347
C27	C29	1.376693
C27	C28	1.406788
C29	C30	1.391545
C29	H42	1.082217
C30	H43	1.080279
C30	C32	1.378705
C31	H44	1.093051
C31	C33	1.516507
C31	H45	1.090819
C32	H46	1.083139
C34	H47	1.091593
C34	H48	1.090000
C34	C35	1.512485
C35	H51	1.090131
C35	H49	1.090502
C35	H50	1.089449

Total SCF energy

	Value	Units
Total Energy	-2285.29272479	Eh
Nuclear Repulsion	4263.74269964	Eh
Electronic Energy	-6549.03542443	Eh
One Electron Energy	-11626.58019999	Eh
Two Electron Energy	5077.54477556	Eh
Potential Energy	-4563.13646851	Eh
Kinetic Energy	2277.84374372	Eh
Virial Ratio	2.00327019
Dispersion correction	-0.032877701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.76589	-0.49220	-1.25809
y	26.85481	-25.85677	0.99804
z	-1.44427	1.91376	0.46949
μ [Debye]			4.25270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.29272479	Eh
Final Single Point Energy	-2285.32560249
Nuclear Repulsion	4263.74269964	Eh
Dispersion correction	-0.032877701	Eh

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