butafenacil_CONF115_octanol

Title:	butafenacil_CONF115_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364967
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_CONF115_octanol
Cl	3.290761	-2.861819	0.650156
F	-6.986345	-0.465164	-0.438454
F	-6.398425	1.608440	-0.318913
F	-6.423300	0.604588	-2.208744
O	2.429610	1.238687	-0.442937
O	4.529130	1.421022	1.125872
O	-2.375291	-0.383866	1.862590
O	-1.892834	-1.090503	-2.581362
O	5.826013	2.154686	-0.540090
O	3.788953	-0.458573	-0.941651
N	-2.145701	-0.764252	-0.352005
N	-4.200389	-0.056389	0.550152
C	3.426646	2.215815	-0.800276
C	-0.820493	-1.242216	-0.118079
C	-4.700128	0.017863	-0.725865
C	-2.876977	-0.393510	0.761741
C	2.893109	3.537643	-0.258613
C	3.609901	2.288913	-2.306586
C	1.565924	-0.912324	-0.206414
C	0.267578	-0.438704	-0.394845
C	-2.606696	-0.745253	-1.663529
C	-3.967846	-0.291457	-1.806599
C	4.741510	1.905445	-0.082549
C	-0.640723	-2.526102	0.367484
C	2.720730	-0.048190	-0.569840
C	1.735623	-2.204130	0.298192
C	-4.966861	0.284256	1.752923
C	0.638245	-3.000389	0.588325
C	-6.140228	0.448384	-0.921302
C	5.645798	1.017772	1.912693
C	5.161687	0.221899	3.074181
C	3.911487	-0.147920	3.318704
H	2.692111	3.489829	0.811590
H	3.617163	4.332302	-0.435949
H	1.969932	3.806051	-0.773525
H	2.639860	2.432810	-2.783357
H	4.230119	3.146109	-2.565059
H	4.074320	1.400052	-2.728541
H	0.103898	0.560685	-0.774970
H	-4.366380	-0.235573	-2.806950
H	-1.491834	-3.159991	0.579137
H	-6.003805	-0.015374	1.655124
H	-4.559417	-0.267670	2.593069
H	-4.903073	1.349648	1.969870
H	0.780300	-3.995803	0.985390
H	6.199519	1.897076	2.256534
H	6.338420	0.416208	1.315439
H	5.952211	-0.075276	3.755988
H	3.680872	-0.740147	4.194762
H	3.075421	0.114464	2.683358

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	1.724786
F2	C29	1.335525
F3	C29	1.332392
F4	C29	1.327417
O5	C25	1.325484
O5	C13	1.441024
O6	C23	1.319110
O6	C30	1.424305
O7	C16	1.209814
O8	C21	1.212936
O9	C23	1.203167
O10	C25	1.203228
N11	C14	1.428057
N11	C21	1.390314
N11	C16	1.382984
N12	C27	1.466348
N12	C15	1.372396
N12	C16	1.381970
C13	C18	1.519176
C13	C17	1.524890
C13	C23	1.529813
C14	C24	1.384360
C14	C20	1.380626
C15	C29	1.515728
C15	C22	1.341604
C17	H34	1.089580
C17	H33	1.089964
C17	H35	1.090611
C18	H37	1.089157
C18	H36	1.090411
C18	H38	1.088028
C19	C26	1.397207
C19	C20	1.394821
C19	C25	1.487408
C20	H39	1.081695
C21	C22	1.441919
C22	H40	1.078265
C24	C28	1.381839
C24	H41	1.082129
C26	C28	1.386522
C27	H44	1.089126
C27	H42	1.083788
C27	H43	1.084656
C28	H45	1.081059
C30	C31	1.488903
C30	H47	1.094677
C30	H46	1.094536
C31	C32	1.326483
C31	H48	1.085404
C32	H50	1.082366
C32	H49	1.082309

Solvation input


CPCM Dielectric	-0.04782402Eh
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	-2093.81632484	Eh
Nuclear Repulsion	3533.81559405	Eh
Electronic Energy	-5627.63191889	Eh
One Electron Energy	-9904.84997092	Eh
Two Electron Energy	4277.21805204	Eh
Potential Energy	-4180.61619340	Eh
Kinetic Energy	2086.79986857	Eh
Virial Ratio	2.00336230
Dispersion correction	-0.028558941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.95631	-40.19344	-3.23713
y	16.34238	-15.49653	0.84584
z	11.66336	-10.19250	1.47087
μ [Debye]			9.28989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81632484	Eh
Final Single Point Energy	-2093.84488378
CPCM Dielectric	-0.04782402	Eh
Nuclear Repulsion	3533.81559405	Eh
Dispersion correction	-0.028558941	Eh

Report data

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