epyrifenacil_CONF8_water

Title:	epyrifenacil_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364208
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_water
Cl	5.015553	-2.169507	-0.703330
F	0.236466	-3.702046	-1.098892
F	-4.691197	0.875988	1.566211
F	-5.168977	0.481029	-0.485016
F	-5.600575	-0.996591	0.997375
O	3.790063	0.058748	0.622245
O	-0.745577	-2.124854	2.296549
O	-0.770237	-0.786497	-2.022637
O	2.216887	1.569183	-1.073819
O	-0.998484	2.849333	-1.914227
O	-0.300355	1.901866	-0.007753
N	-0.769695	-1.447781	0.146524
N	-2.680274	-1.225114	1.493233
N	2.387235	3.399255	0.310948
C	0.626738	-1.695701	0.047364
C	-3.322352	-0.646725	0.424938
C	-1.365995	-1.633126	1.379387
C	-1.383019	-0.913412	-0.980300
C	-2.750111	-0.517352	-0.780644
C	1.515731	-0.750449	0.526453
C	1.102226	-2.803844	-0.625182
C	-3.332000	-1.437187	2.790944
C	2.868091	-0.872927	0.269268
C	-4.711969	-0.074882	0.630723
C	2.453275	-2.979395	-0.840684
C	3.330686	-2.002713	-0.401472
C	3.415041	1.342371	0.926689
C	2.656987	2.143341	0.055859
C	3.872041	1.904832	2.096749
C	3.585297	3.239715	2.363787
C	1.239834	2.235318	-1.838712
C	2.843202	3.942130	1.439538
C	-0.095542	2.301044	-1.126853
C	-2.347954	3.037441	-1.436241
C	-3.288691	2.876116	-2.601369
H	-3.259575	-0.066745	-1.617228
H	1.129566	0.101128	1.069626
H	-4.238684	-2.021133	2.674829
H	-2.661529	-1.999013	3.427293
H	-3.546071	-0.492483	3.282325
H	2.813581	-3.851708	-1.369499
H	4.454553	1.308745	2.787448
H	3.930866	3.713119	3.271225
H	1.550746	3.242632	-2.125707
H	1.129939	1.652490	-2.754098
H	2.599742	4.984684	1.601273
H	-2.409532	4.039440	-1.008879
H	-2.579098	2.319439	-0.650704
H	-3.079393	3.590196	-3.397645
H	-3.242096	1.868515	-3.015078
H	-4.308427	3.050277	-2.258485

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	1.719801
F2	C21	1.334432
F3	C24	1.334063
F4	C24	1.327692
F5	C24	1.331766
O6	C27	1.371501
O6	C23	1.357440
O7	C17	1.211570
O8	C18	1.215761
O9	C28	1.341461
O9	C31	1.408343
O10	C34	1.443927
O10	C33	1.317529
O11	C33	1.205685
N12	C17	1.381983
N12	C18	1.389766
N12	C15	1.421732
N13	C17	1.380856
N13	C22	1.467575
N13	C16	1.374064
N14	C32	1.332792
N14	C28	1.309640
C15	C20	1.383234
C15	C21	1.380720
C16	C19	1.340755
C16	C24	1.516703
C18	C19	1.437243
C19	H36	1.078180
C20	C23	1.382036
C20	H37	1.081362
C21	C25	1.379345
C22	H40	1.086162
C22	H38	1.084690
C22	H39	1.081721
C23	C26	1.392947
C25	H41	1.081848
C25	C26	1.384437
C27	C29	1.376318
C27	C28	1.405185
C29	C30	1.391202
C29	H42	1.082453
C30	H43	1.080265
C30	C32	1.377798
C31	H44	1.092572
C31	C33	1.514692
C31	H45	1.090732
C32	H46	1.082751
C34	H47	1.091069
C34	H48	1.089047
C34	C35	1.506166
C35	H50	1.090223
C35	H51	1.089845
C35	H49	1.089849

Solvation input


CPCM Dielectric	-0.04873811Eh
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	-2285.30954931	Eh
Nuclear Repulsion	4299.57565485	Eh
Electronic Energy	-6584.88520416	Eh
One Electron Energy	-11699.33501874	Eh
Two Electron Energy	5114.44981458	Eh
Potential Energy	-4563.05832424	Eh
Kinetic Energy	2277.74877493	Eh
Virial Ratio	2.00331941
Dispersion correction	-0.033826538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.49767	1.32761	-2.17006
y	25.64715	-24.04211	1.60503
z	-0.35754	1.24711	0.88958
μ [Debye]			7.22365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.30954931	Eh
Final Single Point Energy	-2285.34337584
CPCM Dielectric	-0.04873811	Eh
Nuclear Repulsion	4299.57565485	Eh
Dispersion correction	-0.033826538	Eh

Report data

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