butafenacil_CONF10_octanol

Title:	butafenacil_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364975
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_CONF10_octanol
Cl	3.454676	-3.206742	-0.694066
F	-5.912908	1.951575	-0.942394
F	-6.705777	-0.021526	-0.660370
F	-6.146561	1.187299	1.040466
O	3.990144	-0.543148	0.229439
O	3.862371	1.949202	-0.555602
O	-2.419539	-2.118157	1.318666
O	-1.379741	0.685448	-2.076496
O	4.852045	2.660098	1.326935
O	2.509359	0.423087	1.584411
N	-1.920455	-0.755260	-0.412006
N	-4.070245	-0.765638	0.542073
C	5.040647	0.336468	0.682267
C	-0.615290	-1.330833	-0.471032
C	-4.405083	0.283044	-0.277185
C	-2.782089	-1.266620	0.539897
C	6.189919	0.118613	-0.295313
C	5.473913	0.002588	2.098592
C	1.732831	-1.209225	0.067799
C	0.441663	-0.687246	0.135249
C	-2.209356	0.284420	-1.287074
C	-3.543059	0.814438	-1.157543
C	4.559832	1.786097	0.554764
C	-0.415224	-2.519406	-1.150934
C	2.779216	-0.377592	0.722082
C	1.923676	-2.417661	-0.606112
C	-4.973136	-1.367569	1.526950
C	0.852987	-3.066601	-1.205641
C	-5.806487	0.853997	-0.203585
C	3.218774	3.208950	-0.822035
C	1.889158	3.262874	-0.142342
C	0.739027	3.155860	-0.796191
H	7.003985	0.806769	-0.069301
H	6.575124	-0.897102	-0.200891
H	5.884845	0.277937	-1.329240
H	5.714878	-1.058777	2.163355
H	6.376775	0.557145	2.351370
H	4.719265	0.231298	2.847625
H	0.270036	0.243039	0.660388
H	-3.810516	1.636799	-1.801517
H	-1.242371	-3.024224	-1.632468
H	-4.720870	-2.416100	1.638797
H	-4.879213	-0.879200	2.495325
H	-6.002578	-1.330358	1.194616
H	1.010213	-4.005044	-1.719057
H	3.105682	3.241769	-1.904753
H	3.863636	4.035780	-0.519930
H	1.893014	3.387505	0.935822
H	-0.210793	3.201031	-0.278358
H	0.701417	3.033661	-1.872660

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	1.724629
F2	C29	1.327344
F3	C29	1.335633
F4	C29	1.332067
O5	C13	1.443029
O5	C25	1.317745
O6	C30	1.439503
O6	C23	1.321351
O7	C16	1.209561
O8	C21	1.213372
O9	C23	1.202295
O10	C25	1.207278
N11	C14	1.427664
N11	C16	1.382035
N11	C21	1.389296
N12	C27	1.465440
N12	C16	1.382148
N12	C15	1.372237
C13	C23	1.532601
C13	C18	1.518279
C13	C17	1.524451
C14	C20	1.378017
C14	C24	1.383835
C15	C29	1.515037
C15	C22	1.341825
C17	H35	1.089706
C17	H34	1.090401
C17	H33	1.089653
C18	H38	1.087590
C18	H36	1.090300
C18	H37	1.089307
C19	C25	1.488160
C19	C26	1.396745
C19	C20	1.394319
C20	H39	1.081969
C21	C22	1.440993
C22	H40	1.078199
C24	C28	1.382308
C24	H41	1.082076
C26	C28	1.388140
C27	H43	1.088612
C27	H44	1.082396
C27	H42	1.084235
C28	H45	1.081199
C30	H47	1.091221
C30	C31	1.494245
C30	H46	1.089103
C31	H48	1.085350
C31	C32	1.327318
C32	H49	1.082751
C32	H50	1.084035

Solvation input


CPCM Dielectric	-0.04493271Eh
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	-2093.81445095	Eh
Nuclear Repulsion	3575.52746398	Eh
Electronic Energy	-5669.34191492	Eh
One Electron Energy	-9988.78865608	Eh
Two Electron Energy	4319.44674115	Eh
Potential Energy	-4180.64318682	Eh
Kinetic Energy	2086.82873587	Eh
Virial Ratio	2.00334753
Dispersion correction	-0.029637730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.18007	-39.15305	-1.97298
y	8.63888	-9.56017	-0.92129
z	4.96964	-5.89387	-0.92424
μ [Debye]			6.01266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81445095	Eh
Final Single Point Energy	-2093.84408868
CPCM Dielectric	-0.04493271	Eh
Nuclear Repulsion	3575.52746398	Eh
Dispersion correction	-0.029637730	Eh

Report data

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