butafenacil_CONF433_octanol

Title:	butafenacil_CONF433_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364885
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_CONF433_octanol
Cl	3.433156	-3.683612	0.442507
F	-5.077188	2.536666	-0.923245
F	-5.890593	0.917500	-2.068459
F	-6.187916	0.961848	0.051292
O	3.116296	0.229222	-0.994564
O	2.792663	2.052427	0.830810
O	-1.731908	-0.335524	1.798719
O	-1.781130	-1.621572	-2.538749
O	4.972492	2.577910	0.844932
O	3.945813	-0.686573	0.873308
N	-1.742971	-0.950300	-0.374478
N	-3.381886	0.501776	0.481968
C	4.073848	1.305651	-0.996069
C	-0.497779	-1.618473	-0.174373
C	-4.022350	0.441716	-0.730061
C	-2.257239	-0.267170	0.711041
C	3.581233	2.267042	-2.072665
C	5.471538	0.807974	-1.321416
C	1.898009	-1.492820	-0.030422
C	0.668234	-0.880969	-0.242465
C	-2.312206	-1.003268	-1.640661
C	-3.549104	-0.272871	-1.762463
C	4.022070	2.034165	0.348983
C	-0.457964	-2.979636	0.068975
C	3.111196	-0.634171	0.008642
C	1.933194	-2.862371	0.220564
C	-3.844730	1.291047	1.626955
C	0.763407	-3.605385	0.254907
C	-5.307686	1.221206	-0.915426
C	2.527326	2.606110	2.132341
C	1.597705	1.676638	2.834091
C	0.391755	2.027308	3.260205
H	3.615621	1.783540	-3.049508
H	2.559834	2.599896	-1.887633
H	4.225701	3.144583	-2.111419
H	6.136250	1.652873	-1.494870
H	5.904515	0.195288	-0.534037
H	5.442470	0.221615	-2.240075
H	0.615884	0.182470	-0.436410
H	-4.055751	-0.315598	-2.713338
H	-1.371788	-3.557296	0.112969
H	-2.983559	1.602812	2.207745
H	-4.344377	2.195199	1.303445
H	-4.506589	0.709406	2.265710
H	0.801751	-4.671454	0.431210
H	2.086839	3.595780	1.998264
H	3.457902	2.718096	2.691264
H	1.971858	0.673001	3.014307
H	-0.238493	1.333094	3.800141
H	-0.008067	3.020921	3.092321

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	1.724408
F2	C29	1.335524
F3	C29	1.327216
F4	C29	1.332897
O5	C25	1.323592
O5	C13	1.440697
O6	C30	1.439080
O6	C23	1.320580
O7	C16	1.209830
O8	C21	1.212808
O9	C23	1.202051
O10	C25	1.202904
N11	C21	1.389264
N11	C16	1.381843
N11	C14	1.427235
N12	C15	1.372157
N12	C27	1.465663
N12	C16	1.381515
C13	C18	1.518904
C13	C23	1.530548
C13	C17	1.525123
C14	C20	1.381353
C14	C24	1.383318
C15	C29	1.514613
C15	C22	1.341809
C17	H33	1.090495
C17	H34	1.090085
C17	H35	1.089458
C18	H36	1.088936
C18	H38	1.090228
C18	H37	1.087575
C19	C25	1.486818
C19	C26	1.392804
C19	C20	1.389845
C20	H39	1.082247
C21	C22	1.441607
C22	H40	1.078276
C24	C28	1.384875
C24	H41	1.081989
C26	C28	1.386236
C27	H42	1.084495
C27	H44	1.088288
C27	H43	1.082496
C28	H45	1.081229
C30	H47	1.091287
C30	H46	1.091537
C30	C31	1.490157
C31	H48	1.086166
C31	C32	1.326219
C32	H49	1.081978
C32	H50	1.084117

Solvation input


CPCM Dielectric	-0.04671556Eh
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	-2093.81515298	Eh
Nuclear Repulsion	3604.43722241	Eh
Electronic Energy	-5698.25237538	Eh
One Electron Energy	-10045.79723186	Eh
Two Electron Energy	4347.54485648	Eh
Potential Energy	-4180.65165149	Eh
Kinetic Energy	2086.83649852	Eh
Virial Ratio	2.00334413
Dispersion correction	-0.029541401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.05330	-32.12313	-3.06983
y	16.89920	-15.58648	1.31272
z	8.19849	-8.38268	-0.18419
μ [Debye]			8.49927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81515298	Eh
Final Single Point Energy	-2093.84469438
CPCM Dielectric	-0.04671556	Eh
Nuclear Repulsion	3604.43722241	Eh
Dispersion correction	-0.029541401	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License