epyrifenacil_CONF11_water

Title:	epyrifenacil_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364236
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_CONF11_water
Cl	5.074312	-2.242295	-0.606896
F	0.295136	-3.744356	-1.111849
F	-5.581467	-1.152121	0.650617
F	-4.822476	0.773399	1.258901
F	-5.147677	0.341432	-0.814605
O	3.827977	0.034456	0.613723
O	-0.806602	-2.182149	2.176363
O	-0.612549	-0.710176	-2.092246
O	2.211027	1.580818	-1.023655
O	-1.016981	2.930749	-1.708413
O	-0.285922	1.847120	0.109377
N	-0.727004	-1.452640	0.046957
N	-2.704216	-1.267534	1.300367
N	2.381113	3.367593	0.413214
C	0.669635	-1.717876	0.002810
C	-3.300623	-0.682226	0.209187
C	-1.383119	-1.668963	1.242500
C	-1.280339	-0.877965	-1.090169
C	-2.661133	-0.502897	-0.955575
C	1.552196	-0.772038	0.491325
C	1.154877	-2.843491	-0.632068
C	-3.412196	-1.493060	2.565463
C	2.909881	-0.903875	0.268570
C	-4.727805	-0.181395	0.331587
C	2.510482	-3.034770	-0.800871
C	3.382961	-2.053515	-0.360525
C	3.449160	1.309187	0.950187
C	2.665767	2.124134	0.115489
C	3.928934	1.849813	2.121919
C	3.630348	3.172491	2.431335
C	1.209545	2.261823	-1.743165
C	2.852313	3.886548	1.546277
C	-0.102891	2.312541	-0.988076
C	-2.350274	3.091205	-1.177659
C	-3.321751	3.077972	-2.328183
H	-3.130333	-0.040295	-1.808947
H	1.153854	0.086867	1.012147
H	-2.733342	-1.966364	3.262062
H	-3.734583	-0.554158	3.005470
H	-4.257477	-2.158855	2.424251
H	2.879501	-3.923522	-1.295071
H	4.536433	1.244237	2.782189
H	3.991648	3.627102	3.342212
H	1.512966	3.272973	-2.023373
H	1.068148	1.694931	-2.664239
H	2.591638	4.918585	1.744078
H	-2.382144	4.039815	-0.639437
H	-2.578882	2.293665	-0.472303
H	-3.295404	2.127696	-2.861941
H	-4.330346	3.215897	-1.939098
H	-3.125946	3.881721	-3.037673

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	1.719594
F2	C21	1.334504
F3	C24	1.331476
F4	C24	1.334356
F5	C24	1.327929
O6	C27	1.371732
O6	C23	1.357386
O7	C17	1.211541
O8	C18	1.215835
O9	C28	1.341503
O9	C31	1.408697
O10	C34	1.443993
O10	C33	1.317811
O11	C33	1.206035
N12	C18	1.389060
N12	C17	1.380799
N12	C15	1.422287
N13	C22	1.467162
N13	C17	1.381952
N13	C16	1.374395
N14	C32	1.332357
N14	C28	1.309908
C15	C20	1.382812
C15	C21	1.380413
C16	C19	1.340812
C16	C24	1.517452
C18	C19	1.437144
C19	H36	1.078143
C20	C23	1.382139
C20	H37	1.080578
C21	C25	1.379401
C22	H38	1.081716
C22	H39	1.085853
C22	H40	1.085230
C23	C26	1.393283
C25	H41	1.081799
C25	C26	1.384914
C27	C29	1.376741
C27	C28	1.405192
C29	C30	1.390816
C29	H42	1.082467
C30	H43	1.080234
C30	C32	1.377876
C31	H44	1.092248
C31	C33	1.514998
C31	H45	1.090751
C32	H46	1.082671
C34	H47	1.091128
C34	H48	1.088971
C34	C35	1.505871
C35	H50	1.089805
C35	H49	1.090237
C35	H51	1.089829

Solvation input


CPCM Dielectric	-0.04815294Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2285.30953470	Eh
Nuclear Repulsion	4303.88871797	Eh
Electronic Energy	-6589.19825267	Eh
One Electron Energy	-11707.86083013	Eh
Two Electron Energy	5118.66257746	Eh
Potential Energy	-4563.05830186	Eh
Kinetic Energy	2277.74876716	Eh
Virial Ratio	2.00331940
Dispersion correction	-0.034127588	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.83325	1.62566	-2.20759
y	26.75074	-25.09416	1.65658
z	1.60427	-0.71050	0.89376
μ [Debye]			7.37408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.3095347	Eh
Final Single Point Energy	-2285.34366229
CPCM Dielectric	-0.04815294	Eh
Nuclear Repulsion	4303.88871797	Eh
Dispersion correction	-0.034127588	Eh

Report data

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