butafenacil_CONF278_octanol

Title:	butafenacil_CONF278_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364918
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_CONF278_octanol
Cl	3.255362	-2.240572	0.626889
F	-7.243946	-1.059214	-0.701136
F	-6.939983	0.970062	-0.025729
F	-6.712606	0.479326	-2.096940
O	3.264463	0.322141	-0.847363
O	4.741103	1.118373	1.205425
O	-2.813199	-0.967722	1.972430
O	-2.010944	-0.625716	-2.469280
O	5.122606	3.105757	0.249878
O	2.013211	1.750466	0.333368
N	-2.420716	-0.836129	-0.248851
N	-4.593207	-0.583075	0.615648
C	4.286944	1.302632	-1.108122
C	-1.049205	-1.157529	-0.021942
C	-5.028286	-0.275713	-0.648622
C	-3.249501	-0.800868	0.856536
C	3.807438	2.324920	-2.124639
C	5.465026	0.506812	-1.661082
C	1.257139	-0.475649	0.036947
C	-0.091599	-0.166661	-0.106796
C	-2.811005	-0.579447	-1.559140
C	-4.207350	-0.259651	-1.709338
C	4.738523	1.968356	0.191760
C	-0.683482	-2.466062	0.243142
C	2.214905	0.652591	-0.121314
C	1.616983	-1.791306	0.325725
C	-5.454542	-0.612200	1.801233
C	0.649559	-2.778552	0.437006
C	-6.495780	0.034620	-0.865041
C	5.159053	1.594217	2.483250
C	6.638597	1.582595	2.666513
C	7.540155	1.093256	1.826675
H	4.633370	2.966687	-2.427468
H	3.451031	1.808841	-3.016302
H	3.007944	2.960508	-1.749232
H	5.782161	-0.281904	-0.979398
H	5.192902	0.050238	-2.613208
H	6.311424	1.169296	-1.838676
H	-0.387976	0.854698	-0.308695
H	-4.553409	-0.020605	-2.702082
H	-1.431767	-3.245513	0.304016
H	-6.460099	-0.923947	1.549876
H	-5.067353	-1.346854	2.498020
H	-5.479108	0.358877	2.292166
H	0.935193	-3.794872	0.670183
H	4.690829	0.923490	3.206529
H	4.758100	2.592785	2.674318
H	6.960361	2.013925	3.609499
H	8.593561	1.128431	2.071417
H	7.285236	0.640325	0.876341

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	1.725348
F2	C29	1.335324
F3	C29	1.332971
F4	C29	1.327536
O5	C13	1.440425
O5	C25	1.318301
O6	C30	1.426165
O6	C23	1.322874
O7	C16	1.209719
O8	C21	1.212680
O9	C23	1.201906
O10	C25	1.205299
N11	C14	1.426824
N11	C16	1.382031
N11	C21	1.391067
N12	C27	1.465728
N12	C15	1.371912
N12	C16	1.382392
C13	C17	1.519311
C13	C23	1.528661
C13	C18	1.525441
C14	C24	1.384298
C14	C20	1.380590
C15	C29	1.515481
C15	C22	1.341384
C17	H33	1.088914
C17	H35	1.088160
C17	H34	1.090150
C18	H38	1.089410
C18	H36	1.089652
C18	H37	1.090438
C19	C26	1.394214
C19	C20	1.391125
C19	C25	1.488384
C20	H39	1.082486
C21	C22	1.440350
C22	H40	1.078165
C24	C28	1.382835
C24	H41	1.082211
C26	C28	1.386704
C27	H44	1.088398
C27	H42	1.082364
C27	H43	1.084041
C28	H45	1.081140
C30	C31	1.490896
C30	H47	1.092890
C30	H46	1.091898
C31	H48	1.085726
C31	C32	1.325740
C32	H50	1.083174
C32	H49	1.082035

Solvation input


CPCM Dielectric	-0.04735211Eh
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	-2093.81545236	Eh
Nuclear Repulsion	3485.15613471	Eh
Electronic Energy	-5578.97158706	Eh
One Electron Energy	-9807.73699518	Eh
Two Electron Energy	4228.76540812	Eh
Potential Energy	-4180.64134964	Eh
Kinetic Energy	2086.82589728	Eh
Virial Ratio	2.00334937
Dispersion correction	-0.028085968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.08532	-52.84494	-1.75962
y	10.41188	-11.93519	-1.52331
z	5.74652	-5.33376	0.41276
μ [Debye]			6.00807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81545236	Eh
Final Single Point Energy	-2093.84353833
CPCM Dielectric	-0.04735211	Eh
Nuclear Repulsion	3485.15613471	Eh
Dispersion correction	-0.028085968	Eh

Report data

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