butafenacil_CONF70_octanol

Title:	butafenacil_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364821
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_CONF70_octanol
Cl	3.444099	-3.231160	-0.566809
F	-6.720960	-0.123285	0.344287
F	-5.843397	1.778007	0.858765
F	-6.255339	1.298100	-1.186992
O	3.889959	-0.390822	-0.054289
O	3.624965	2.188785	-0.510161
O	-2.039927	-1.450786	1.773114
O	-1.921384	-0.356435	-2.612323
O	4.848091	2.694678	1.296268
O	2.520768	0.381818	1.529667
N	-1.981453	-0.883699	-0.408560
N	-3.845873	-0.354512	0.925755
C	4.967313	0.466259	0.374756
C	-0.662425	-1.426514	-0.478853
C	-4.442547	0.191389	-0.183834
C	-2.592993	-0.931295	0.831425
C	5.997212	0.392278	-0.745035
C	5.563573	-0.013579	1.686544
C	1.689752	-1.211233	-0.002879
C	0.394902	-0.701436	0.032166
C	-2.532378	-0.345522	-1.564645
C	-3.853945	0.206179	-1.389116
C	4.462762	1.908186	0.471850
C	-0.451445	-2.675137	-1.036299
C	2.740618	-0.339434	0.588025
C	1.893646	-2.475091	-0.556793
C	-4.457408	-0.326627	2.257799
C	0.828260	-3.199322	-1.070997
C	-5.827844	0.790914	-0.037503
C	2.977442	3.475895	-0.526875
C	1.802225	3.481772	0.394886
C	0.548590	3.491100	-0.038753
H	6.829243	1.062245	-0.530080
H	6.394105	-0.620381	-0.822279
H	5.572643	0.671999	-1.708980
H	6.455312	0.564657	1.924489
H	4.877341	0.069749	2.526783
H	5.866166	-1.056438	1.589261
H	0.219535	0.279134	0.457038
H	-4.330192	0.629074	-2.259239
H	-1.279670	-3.249378	-1.429973
H	-4.549163	0.692640	2.622248
H	-5.424809	-0.819301	2.258067
H	-3.815440	-0.866538	2.941499
H	0.994561	-4.182498	-1.488639
H	2.664689	3.617527	-1.560110
H	3.693293	4.260216	-0.275336
H	2.009757	3.477130	1.459827
H	-0.287224	3.504169	0.649151
H	0.308711	3.502478	-1.096009

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	1.725006
F2	C29	1.333859
F3	C29	1.333376
F4	C29	1.327145
O5	C13	1.441998
O5	C25	1.317647
O6	C30	1.440909
O6	C23	1.320979
O7	C16	1.209352
O8	C21	1.212873
O9	C23	1.202794
O10	C25	1.206328
N11	C21	1.389131
N11	C14	1.428084
N11	C16	1.383405
N12	C27	1.465979
N12	C16	1.382492
N12	C15	1.373032
C13	C23	1.530736
C13	C18	1.518736
C13	C17	1.523186
C14	C20	1.380152
C14	C24	1.383589
C15	C29	1.516539
C15	C22	1.341408
C17	H34	1.090399
C17	H33	1.089650
C17	H35	1.089813
C18	H37	1.088053
C18	H38	1.090221
C18	H36	1.089116
C19	C25	1.487790
C19	C26	1.394894
C19	C20	1.392034
C20	H39	1.082953
C21	C22	1.442818
C22	H40	1.078316
C24	C28	1.383336
C24	H41	1.081984
C26	C28	1.387070
C27	H42	1.086346
C27	H44	1.082161
C27	H43	1.085630
C28	H45	1.081072
C30	H47	1.091272
C30	H46	1.088783
C30	C31	1.493591
C31	H48	1.084984
C31	C32	1.326548
C32	H50	1.084187
C32	H49	1.082575

Solvation input


CPCM Dielectric	-0.04516707Eh
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	-2093.81442399	Eh
Nuclear Repulsion	3564.76499628	Eh
Electronic Energy	-5658.57942027	Eh
One Electron Energy	-9966.99807472	Eh
Two Electron Energy	4308.41865445	Eh
Potential Energy	-4180.65273649	Eh
Kinetic Energy	2086.83831250	Eh
Virial Ratio	2.00334291
Dispersion correction	-0.028771365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.71958	-39.49577	-1.77619
y	12.62496	-12.87574	-0.25077
z	5.60575	-6.17919	-0.57344
μ [Debye]			4.78680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81442399	Eh
Final Single Point Energy	-2093.84319535
CPCM Dielectric	-0.04516707	Eh
Nuclear Repulsion	3564.76499628	Eh
Dispersion correction	-0.028771365	Eh

Report data

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