butafenacil_CONF4_octanol

Title:	butafenacil_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364892
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_CONF4_octanol
Cl	3.490907	-3.192080	-0.892707
F	-5.839438	2.036715	-0.066198
F	-6.622018	0.311178	-1.066471
F	-6.353332	0.262530	1.054692
O	3.873332	-0.445970	0.058784
O	3.359987	1.602659	1.629995
O	-1.479155	-0.248972	1.581319
O	-2.390693	-1.456551	-2.687404
O	4.800965	2.894437	0.501200
O	2.756573	1.009717	-1.212497
N	-1.932267	-0.852236	-0.549416
N	-3.511521	0.316890	0.745577
C	4.945672	0.489865	0.293712
C	-0.621405	-1.409097	-0.645388
C	-4.412987	0.173968	-0.278982
C	-2.261159	-0.262014	0.657971
C	5.797484	0.675467	-0.949070
C	5.764975	-0.128323	1.420579
C	1.762672	-1.081525	-0.730624
C	0.470311	-0.566769	-0.703384
C	-2.771402	-0.947922	-1.654517
C	-4.095618	-0.417525	-1.440257
C	4.355853	1.814677	0.788614
C	-0.446913	-2.782083	-0.660542
C	2.851797	-0.070381	-0.684394
C	1.931263	-2.465730	-0.761915
C	-3.800576	1.006081	2.006215
C	0.830421	-3.308716	-0.740156
C	-5.819847	0.702296	-0.084888
C	2.628375	2.726729	2.156913
C	1.571118	3.158152	1.194607
C	0.282750	2.905798	1.388781
H	6.689127	1.252066	-0.706403
H	6.126975	-0.298911	-1.310652
H	5.277334	1.185565	-1.756774
H	5.159153	-0.336965	2.301878
H	6.217664	-1.061546	1.084208
H	6.569019	0.547801	1.710049
H	0.324765	0.506035	-0.695470
H	-4.805114	-0.523027	-2.245602
H	-1.298367	-3.447742	-0.608889
H	-4.220264	0.323913	2.741179
H	-2.878141	1.415246	2.398686
H	-4.469495	1.842028	1.849903
H	0.966933	-4.380716	-0.775015
H	3.313147	3.540230	2.401587
H	2.186135	2.361219	3.082333
H	1.895819	3.688329	0.305212
H	-0.469590	3.224278	0.678324
H	-0.067932	2.379163	2.268807

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	1.725451
F2	C29	1.334694
F3	C29	1.326634
F4	C29	1.332908
O5	C13	1.442530
O5	C25	1.317920
O6	C23	1.320842
O6	C30	1.440983
O7	C16	1.210071
O8	C21	1.212641
O9	C23	1.202752
O10	C25	1.206056
N11	C14	1.427468
N11	C16	1.383588
N11	C21	1.390882
N12	C27	1.465519
N12	C15	1.372148
N12	C16	1.380656
C13	C17	1.518071
C13	C18	1.524219
C13	C23	1.532299
C14	C20	1.380117
C14	C24	1.384113
C15	C22	1.341323
C15	C29	1.515275
C17	H33	1.089211
C17	H35	1.087723
C17	H34	1.090284
C18	H38	1.089690
C18	H37	1.090403
C18	H36	1.089605
C19	C25	1.486857
C19	C26	1.394785
C19	C20	1.391371
C20	H39	1.082661
C21	C22	1.442490
C22	H40	1.078469
C24	C28	1.383930
C24	H41	1.082009
C26	C28	1.386705
C27	H43	1.082745
C27	H44	1.081986
C27	H42	1.087043
C28	H45	1.081219
C30	H46	1.091129
C30	C31	1.493302
C30	H47	1.088842
C31	H48	1.085146
C31	C32	1.327132
C32	H50	1.083867
C32	H49	1.082679

Solvation input


CPCM Dielectric	-0.04572420Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.81488074	Eh
Nuclear Repulsion	3589.92218506	Eh
Electronic Energy	-5683.73706580	Eh
One Electron Energy	-10017.15863831	Eh
Two Electron Energy	4333.42157251	Eh
Potential Energy	-4180.65155070	Eh
Kinetic Energy	2086.83666996	Eh
Virial Ratio	2.00334392
Dispersion correction	-0.029983554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.77868	-39.61014	-1.83146
y	13.44242	-13.91533	-0.47291
z	13.55129	-11.47997	2.07132
μ [Debye]			7.12984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81488074	Eh
Final Single Point Energy	-2093.84486429
CPCM Dielectric	-0.0457242	Eh
Nuclear Repulsion	3589.92218506	Eh
Dispersion correction	-0.029983554	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License