butafenacil_CONF787_octanol

Title:	butafenacil_CONF787_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364797
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_CONF787_octanol
Cl	3.480247	-3.810118	0.188876
F	-5.289701	1.886309	-1.991135
F	-6.142398	0.963994	-0.257903
F	-4.758050	2.608096	-0.045665
O	3.310095	0.101038	-0.844910
O	2.399307	1.944085	0.748991
O	-1.971037	-1.220130	1.669995
O	-1.395658	-0.894281	-2.802703
O	4.456768	2.598813	1.334890
O	3.747805	-0.766884	1.176148
N	-1.680636	-1.031227	-0.558791
N	-3.481983	0.031625	0.516110
C	4.160794	1.249517	-0.648699
C	-0.442287	-1.729250	-0.423814
C	-3.860590	0.540238	-0.702184
C	-2.359578	-0.768291	0.616906
C	3.881394	2.145948	-1.850345
C	5.629276	0.869243	-0.593072
C	1.933465	-1.610858	-0.106463
C	0.713578	-0.981833	-0.312121
C	-2.045813	-0.591514	-1.824883
C	-3.213855	0.254077	-1.841519
C	3.711129	1.992478	0.612689
C	-0.395748	-3.111065	-0.386312
C	3.114727	-0.743625	0.154451
C	1.975534	-2.998501	-0.045403
C	-4.255794	0.227138	1.746114
C	0.821256	-3.749155	-0.206515
C	-5.027789	1.504420	-0.747521
C	1.784485	2.585876	1.881733
C	0.315137	2.587493	1.628833
C	-0.553167	1.892311	2.351825
H	2.821501	2.380903	-1.947487
H	4.431869	3.081426	-1.754791
H	4.212199	1.655334	-2.766309
H	5.898738	0.318677	0.304872
H	5.879318	0.260043	-1.461989
H	6.245570	1.766197	-0.637030
H	0.655765	0.098013	-0.349606
H	-3.515008	0.661944	-2.793225
H	-1.300162	-3.695813	-0.489861
H	-5.154530	-0.386269	1.738978
H	-3.647161	-0.073610	2.589311
H	-4.514087	1.269970	1.893103
H	0.865456	-4.829169	-0.181995
H	2.162813	3.606099	1.977759
H	2.036457	2.034658	2.790235
H	-0.033737	3.209316	0.809890
H	-1.616642	1.944321	2.154636
H	-0.240116	1.262606	3.176301

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	1.725622
F2	C29	1.327032
F3	C29	1.331968
F4	C29	1.335463
O5	C13	1.442634
O5	C25	1.323007
O6	C23	1.319772
O6	C30	1.439794
O7	C16	1.210008
O8	C21	1.212642
O9	C23	1.202162
O10	C25	1.202162
N11	C21	1.389133
N11	C14	1.427923
N11	C16	1.382881
N12	C16	1.381962
N12	C27	1.466260
N12	C15	1.373416
C13	C23	1.531434
C13	C17	1.524994
C13	C18	1.517940
C14	C24	1.383107
C14	C20	1.380989
C15	C22	1.340984
C15	C29	1.514614
C17	H35	1.090470
C17	H33	1.089960
C17	H34	1.089620
C18	H37	1.090258
C18	H36	1.087215
C18	H38	1.089163
C19	C25	1.488472
C19	C26	1.389623
C19	C20	1.387837
C20	H39	1.082042
C21	C22	1.442090
C22	H40	1.078329
C24	H41	1.081951
C24	C28	1.385852
C26	C28	1.386289
C27	H43	1.082527
C27	H42	1.088139
C27	H44	1.084352
C28	H45	1.081196
C30	H46	1.092341
C30	H47	1.092111
C30	C31	1.490954
C31	H48	1.085838
C31	C32	1.326630
C32	H50	1.083647
C32	H49	1.082852

Solvation input


CPCM Dielectric	-0.04720970Eh
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	-2093.81375814	Eh
Nuclear Repulsion	3641.21575779	Eh
Electronic Energy	-5735.02951593	Eh
One Electron Energy	-10119.01097455	Eh
Two Electron Energy	4383.98145862	Eh
Potential Energy	-4180.65296972	Eh
Kinetic Energy	2086.83921158	Eh
Virial Ratio	2.00334216
Dispersion correction	-0.030882038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.75383	-27.82043	-3.06659
y	13.95080	-12.94643	1.00437
z	7.18040	-7.59240	-0.41200
μ [Debye]			8.26866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81375814	Eh
Final Single Point Energy	-2093.84464018
CPCM Dielectric	-0.0472097	Eh
Nuclear Repulsion	3641.21575779	Eh
Dispersion correction	-0.030882038	Eh

Report data

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