butafenacil_CONF324_water

Title:	butafenacil_CONF324_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364710
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H18ClF3N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
butafenacil_CONF324_water
Cl	3.423083	-3.185696	-0.682003
F	-6.232658	1.342888	-1.231418
F	-6.707215	-0.193748	0.182168
F	-6.000067	1.730204	0.861580
O	3.930236	-0.417971	0.006447
O	3.748897	2.161755	-0.489933
O	-2.277326	-1.824000	1.616606
O	-1.629511	0.287541	-2.331271
O	4.897889	2.639573	1.378915
O	2.582080	0.381142	1.594641
N	-1.951198	-0.744104	-0.339376
N	-3.933585	-0.449105	0.885004
C	5.025320	0.418823	0.437109
C	-0.648662	-1.322818	-0.421132
C	-4.431379	0.287834	-0.160725
C	-2.700560	-1.058934	0.777012
C	6.059679	0.320453	-0.676677
C	5.609377	-0.073243	1.749584
C	1.709913	-1.179177	0.048569
C	0.421512	-0.657297	0.139001
C	-2.366411	0.062011	-1.390281
C	-3.711754	0.557500	-1.260800
C	4.537139	1.867102	0.528067
C	-0.463529	-2.532059	-1.068045
C	2.782701	-0.343657	0.648683
C	1.887641	-2.405763	-0.592909
C	-4.672529	-0.721138	2.122774
C	0.805339	-3.077480	-1.142174
C	-5.856627	0.797548	-0.081435
C	3.013176	3.402193	-0.508751
C	1.567180	3.092345	-0.307780
C	0.858815	3.558436	0.712263
H	5.647179	0.598627	-1.645615
H	6.899602	0.979113	-0.459146
H	6.441262	-0.698621	-0.740212
H	5.848871	-1.132606	1.661657
H	6.538420	0.453502	1.961214
H	4.944666	0.061155	2.599633
H	0.259538	0.289448	0.637998
H	-4.106366	1.138098	-2.078967
H	-1.300801	-3.057625	-1.507052
H	-5.287087	0.126299	2.401154
H	-5.285923	-1.614850	2.030386
H	-3.961627	-0.865953	2.928437
H	0.951031	-4.032151	-1.627716
H	3.192288	3.837363	-1.492316
H	3.384394	4.094249	0.246278
H	1.097408	2.455689	-1.051574
H	-0.193396	3.329029	0.820776
H	1.300486	4.196400	1.468771

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	1.724475
F2	C29	1.327123
F3	C29	1.332537
F4	C29	1.334054
O5	C13	1.443919
O5	C25	1.317128
O6	C30	1.442334
O6	C23	1.320784
O7	C16	1.212176
O8	C21	1.216284
O9	C23	1.204489
O10	C25	1.208478
N11	C16	1.380936
N11	C14	1.427653
N11	C21	1.388029
N12	C16	1.379820
N12	C27	1.467009
N12	C15	1.372744
C13	C18	1.518500
C13	C17	1.523186
C13	C23	1.531047
C14	C24	1.383848
C14	C20	1.379108
C15	C29	1.515727
C15	C22	1.341918
C17	H35	1.090025
C17	H34	1.089322
C17	H33	1.089210
C18	H37	1.088746
C18	H38	1.087422
C18	H36	1.089651
C19	C26	1.395562
C19	C25	1.486306
C19	C20	1.393023
C20	H39	1.082386
C21	C22	1.439522
C22	H40	1.078058
C24	C28	1.383114
C24	H41	1.081652
C26	C28	1.387182
C27	H44	1.084180
C27	H43	1.087892
C27	H42	1.083202
C28	H45	1.080913
C30	H46	1.090346
C30	H47	1.089410
C30	C31	1.492414
C31	H48	1.085931
C31	C32	1.326465
C32	H49	1.082382
C32	H50	1.083686

Solvation input


CPCM Dielectric	-0.05767821Eh
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	-2093.80391852	Eh
Nuclear Repulsion	3569.46938688	Eh
Electronic Energy	-5663.27330539	Eh
One Electron Energy	-9976.44694142	Eh
Two Electron Energy	4313.17363603	Eh
Potential Energy	-4180.62278412	Eh
Kinetic Energy	2086.81886560	Eh
Virial Ratio	2.00334723
Dispersion correction	-0.029246230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.85653	-39.91851	-2.06198
y	11.20952	-11.67446	-0.46495
z	6.64444	-7.39613	-0.75169
μ [Debye]			5.70234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80391852	Eh
Final Single Point Energy	-2093.83316475
CPCM Dielectric	-0.05767821	Eh
Nuclear Repulsion	3569.46938688	Eh
Dispersion correction	-0.029246230	Eh

Report data

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