butafenacil_CONF618_octanol

Title:	butafenacil_CONF618_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/290968
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H18ClF3N2O6
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

50
butafenacil_CONF618_octanol
Cl	3.297475	-3.350344	-1.454257
F	-6.070674	1.720160	-0.332364
F	-6.792822	-0.254247	0.071643
F	-5.954772	0.942247	1.661004
O	2.694960	0.013613	1.083823
O	3.160550	2.262278	-0.235194
O	-2.259149	-2.366979	1.312752
O	-1.703410	0.544159	-2.106960
O	5.292095	2.298793	0.446956
O	3.895223	-0.518047	-0.725353
N	-1.998438	-0.935929	-0.414956
N	-4.006469	-1.005659	0.808163
C	3.718086	0.885720	1.600498
C	-0.710546	-1.501128	-0.663673
C	-4.456205	0.060642	0.070496
C	-2.726267	-1.491408	0.621244
C	4.884467	0.083263	2.150078
C	3.035122	1.678103	2.710393
C	1.685945	-1.377242	-0.478171
C	0.423103	-0.849703	-0.219087
C	-2.414974	0.115444	-1.223385
C	-3.726969	0.623028	-0.905029
C	4.169118	1.876012	0.525204
C	-0.609914	-2.694790	-1.356891
C	2.888025	-0.600908	-0.072697
C	1.777899	-2.588586	-1.163699
C	-4.768646	-1.638155	1.889204
C	0.635942	-3.246853	-1.593111
C	-5.831528	0.621217	0.372598
C	3.422293	3.213725	-1.281288
C	3.539987	4.601798	-0.747467
C	4.562726	5.401814	-1.015130
H	5.585446	0.743050	2.659080
H	4.518271	-0.633321	2.885662
H	5.431970	-0.459009	1.381719
H	3.727608	2.407856	3.129198
H	2.155230	2.210147	2.348658
H	2.728401	1.008369	3.514373
H	0.324021	0.084298	0.317993
H	-4.086138	1.459033	-1.483815
H	-1.498664	-3.201696	-1.709321
H	-5.828707	-1.646795	1.669395
H	-4.459734	-2.673365	1.974896
H	-4.589287	-1.139553	2.839898
H	0.716380	-4.190152	-2.115119
H	2.555621	3.128373	-1.937461
H	4.306896	2.922855	-1.851064
H	2.710119	4.958636	-0.144711
H	4.588543	6.423051	-0.656988
H	5.401858	5.075739	-1.618916

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	1.724474
F2	C29	1.327342
F3	C29	1.334578
F4	C29	1.333506
O5	C13	1.440247
O5	C25	1.323801
O6	C30	1.438080
O6	C23	1.320839
O7	C16	1.209548
O8	C21	1.212776
O9	C23	1.202474
O10	C25	1.203027
N11	C14	1.428277
N11	C21	1.390124
N11	C16	1.382752
N12	C27	1.466156
N12	C16	1.381958
N12	C15	1.372375
C13	C23	1.529825
C13	C18	1.525181
C13	C17	1.518690
C14	C24	1.384018
C14	C20	1.381004
C15	C29	1.515593
C15	C22	1.341534
C17	H34	1.090264
C17	H33	1.088932
C17	H35	1.088207
C18	H38	1.090415
C18	H37	1.090015
C18	H36	1.089713
C19	C25	1.487313
C19	C26	1.394904
C19	C20	1.392908
C20	H39	1.081957
C21	C22	1.442332
C22	H40	1.078378
C24	C28	1.383015
C24	H41	1.082145
C26	C28	1.386281
C27	H44	1.088390
C27	H43	1.083711
C27	H42	1.082645
C28	H45	1.081099
C30	C31	1.491832
C30	H47	1.091683
C30	H46	1.090398
C31	C32	1.325769
C31	H48	1.085969
C32	H50	1.083986
C32	H49	1.082524

Solvation input


CPCM Dielectric	-0.04800685Eh
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	-2093.81603250	Eh
Nuclear Repulsion	3506.19099784	Eh
Electronic Energy	-5600.00703034	Eh
One Electron Energy	-9849.67212608	Eh
Two Electron Energy	4249.66509574	Eh
Potential Energy	-4180.63972800	Eh
Kinetic Energy	2086.82369550	Eh
Virial Ratio	2.00335071
Dispersion correction	-0.026973493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.16762	-39.66101	-3.49339
y	18.01172	-17.86466	0.14706
z	11.73604	-10.34654	1.38950
μ [Debye]			9.56341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.8160325	Eh
CPCM Dielectric	-0.04800685	Eh
Nuclear Repulsion	3506.19099784	Eh
Dispersion correction	-0.026973493	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License