butafenacil_CONF11_octanol

Title:	butafenacil_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364969
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_CONF11_octanol
Cl	3.455767	-3.121396	-0.589252
F	-5.857370	2.106245	-0.376162
F	-6.574280	0.424648	-1.492058
F	-6.587454	0.352146	0.647556
O	3.892400	-0.310340	-0.159004
O	3.599347	1.817931	1.351264
O	-1.747676	-0.239606	1.707003
O	-2.274661	-1.530602	-2.595673
O	4.946521	3.039389	0.050059
O	2.559598	1.086379	-1.274928
N	-2.004990	-0.854046	-0.449658
N	-3.699659	0.317922	0.682293
C	4.979254	0.635051	-0.150377
C	-0.679400	-1.383333	-0.444121
C	-4.491927	0.186278	-0.431462
C	-2.443254	-0.257179	0.716625
C	5.598995	0.773493	-1.530374
C	5.989674	0.061995	0.837560
C	1.698099	-1.014394	-0.614505
C	0.391668	-0.529783	-0.604921
C	-2.743860	-0.984191	-1.620166
C	-4.072982	-0.431178	-1.546174
C	4.494689	1.979455	0.395117
C	-0.474924	-2.745005	-0.307024
C	2.758512	0.022471	-0.741896
C	1.895240	-2.391998	-0.494972
C	-4.131155	0.980405	1.916483
C	0.812582	-3.247561	-0.345720
C	-5.890709	0.772011	-0.408064
C	3.024762	2.970271	1.960512
C	1.795357	2.578483	2.704377
C	1.220715	1.383146	2.731436
H	6.521661	1.348810	-1.468609
H	5.855602	-0.214647	-1.912980
H	4.946117	1.263322	-2.249614
H	6.832023	0.744437	0.945728
H	5.551545	-0.100135	1.822307
H	6.374509	-0.889319	0.468788
H	0.217549	0.532717	-0.713571
H	-4.696805	-0.530466	-2.420076
H	-1.312052	-3.418329	-0.178101
H	-4.735027	1.853782	1.700333
H	-4.679434	0.295122	2.560296
H	-3.254853	1.330182	2.449323
H	0.974264	-4.313239	-0.261655
H	2.773767	3.720830	1.204923
H	3.749959	3.430117	2.638954
H	1.350163	3.399528	3.257387
H	0.320195	1.226567	3.310311
H	1.614749	0.519217	2.212016

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	1.725154
F2	C29	1.335032
F3	C29	1.327770
F4	C29	1.332694
O5	C13	1.440517
O5	C25	1.317660
O6	C30	1.424506
O6	C23	1.319827
O7	C16	1.210366
O8	C21	1.212570
O9	C23	1.202779
O10	C25	1.206478
N11	C14	1.427363
N11	C21	1.390308
N11	C16	1.381500
N12	C27	1.465707
N12	C15	1.373124
N12	C16	1.382199
C13	C17	1.519091
C13	C18	1.524914
C13	C23	1.529637
C14	C24	1.383747
C14	C20	1.378982
C15	C29	1.516648
C15	C22	1.341398
C17	H35	1.087882
C17	H33	1.089090
C17	H34	1.090255
C18	H36	1.089486
C18	H38	1.090454
C18	H37	1.089940
C19	C25	1.488554
C19	C26	1.396763
C19	C20	1.393450
C20	H39	1.082141
C21	C22	1.441480
C22	H40	1.078294
C24	C28	1.382654
C24	H41	1.082021
C26	C28	1.387953
C27	H44	1.083590
C27	H42	1.083591
C27	H43	1.088447
C28	H45	1.081146
C30	H46	1.094190
C30	H47	1.094373
C30	C31	1.489386
C31	C32	1.326566
C31	H48	1.085418
C32	H50	1.082328
C32	H49	1.081919

Solvation input


CPCM Dielectric	-0.04541523Eh
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	-2093.81606825	Eh
Nuclear Repulsion	3570.77528700	Eh
Electronic Energy	-5664.59135525	Eh
One Electron Energy	-9978.83476611	Eh
Two Electron Energy	4314.24341085	Eh
Potential Energy	-4180.63297222	Eh
Kinetic Energy	2086.81690397	Eh
Virial Ratio	2.00335399
Dispersion correction	-0.029561347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.69729	-41.31841	-1.62112
y	11.11393	-11.48812	-0.37419
z	14.93124	-13.01627	1.91497
μ [Debye]			6.44793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81606825	Eh
Final Single Point Energy	-2093.8456296
CPCM Dielectric	-0.04541523	Eh
Nuclear Repulsion	3570.775287	Eh
Dispersion correction	-0.029561347	Eh

Report data

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