butafenacil_CONF134_octanol

Title:	butafenacil_CONF134_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364956
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_CONF134_octanol
Cl	3.354078	-2.505032	0.646926
F	-7.156237	-0.738456	-0.413824
F	-6.539561	1.308218	-0.120708
F	-6.573210	0.460724	-2.088326
O	3.557812	-0.047370	-0.850751
O	4.807941	1.079249	1.221751
O	-2.514950	-0.748085	1.899408
O	-2.011958	-1.126051	-2.582590
O	5.291871	2.892084	0.003281
O	2.194316	1.550040	-0.092736
N	-2.263453	-0.934546	-0.338155
N	-4.352994	-0.414071	0.609807
C	4.630703	0.873467	-1.127510
C	-0.897277	-1.298642	-0.134812
C	-4.854744	-0.249878	-0.656846
C	-3.013575	-0.695825	0.798544
C	4.320851	1.705881	-2.359685
C	5.853159	-0.007679	-1.364180
C	1.437164	-0.696508	-0.109567
C	0.098004	-0.355012	-0.290555
C	-2.734708	-0.866009	-1.644108
C	-4.113661	-0.457113	-1.756026
C	4.916537	1.752894	0.090612
C	-0.579878	-2.599319	0.217290
C	2.430441	0.391396	-0.330669
C	1.745199	-2.002471	0.276489
C	-5.135687	-0.237238	1.836203
C	0.740149	-2.945676	0.436328
C	-6.294895	0.198221	-0.817792
C	5.064735	1.781979	2.451059
C	3.924222	2.670848	2.819982
C	4.059720	3.965543	3.071300
H	5.202270	2.270030	-2.661554
H	4.057134	1.045723	-3.186367
H	3.505988	2.411049	-2.206611
H	5.698774	-0.634545	-2.242890
H	6.729239	0.613707	-1.547229
H	6.063816	-0.652948	-0.511769
H	-0.162504	0.658537	-0.567085
H	-4.509738	-0.329658	-2.750852
H	-1.356691	-3.343815	0.333357
H	-4.745788	-0.902107	2.599172
H	-5.074246	0.787466	2.198192
H	-6.171213	-0.513445	1.682790
H	0.986690	-3.954116	0.738439
H	6.004753	2.333223	2.389662
H	5.186561	0.988037	3.188373
H	2.951981	2.196121	2.911027
H	3.216205	4.572006	3.375324
H	5.015990	4.468814	2.985861

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	1.725770
F2	C29	1.335090
F3	C29	1.333372
F4	C29	1.326885
O5	C13	1.440705
O5	C25	1.316802
O6	C30	1.439087
O6	C23	1.321010
O7	C16	1.209653
O8	C21	1.212740
O9	C23	1.202604
O10	C25	1.206160
N11	C16	1.382662
N11	C21	1.390069
N11	C14	1.428409
N12	C16	1.381684
N12	C27	1.465580
N12	C15	1.372269
C13	C17	1.518939
C13	C18	1.525395
C13	C23	1.529351
C14	C24	1.384369
C14	C20	1.380318
C15	C29	1.516816
C15	C22	1.341770
C17	H33	1.089169
C17	H35	1.088437
C17	H34	1.090302
C18	H38	1.089657
C18	H36	1.090379
C18	H37	1.089561
C19	C26	1.396232
C19	C20	1.393817
C19	C25	1.489638
C20	H39	1.082412
C21	C22	1.442648
C22	H40	1.078332
C24	H41	1.082213
C24	C28	1.382177
C26	C28	1.387555
C27	H43	1.088499
C27	H44	1.082654
C27	H42	1.084525
C28	H45	1.081205
C30	C31	1.492301
C30	H46	1.091455
C30	H47	1.090329
C31	C32	1.325804
C31	H48	1.085775
C32	H50	1.083990
C32	H49	1.082472

Solvation input


CPCM Dielectric	-0.04714335Eh
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	-2093.81534345	Eh
Nuclear Repulsion	3497.71630622	Eh
Electronic Energy	-5591.53164967	Eh
One Electron Energy	-9833.22298506	Eh
Two Electron Energy	4241.69133539	Eh
Potential Energy	-4180.62582003	Eh
Kinetic Energy	2086.81047658	Eh
Virial Ratio	2.00335673
Dispersion correction	-0.027806493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.14197	-46.72438	-1.58240
y	13.92142	-15.25953	-1.33812
z	8.02767	-7.24545	0.78222
μ [Debye]			5.63020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81534345	Eh
Final Single Point Energy	-2093.84314994
CPCM Dielectric	-0.04714335	Eh
Nuclear Repulsion	3497.71630622	Eh
Dispersion correction	-0.027806493	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License