butafenacil_CONF255_octanol

Title:	butafenacil_CONF255_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364922
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_CONF255_octanol
Cl	3.422952	-3.325242	-1.443266
F	-5.691326	2.129971	-0.254349
F	-6.569392	0.197478	0.023125
F	-5.665599	1.232332	1.690619
O	2.758514	0.024881	1.212407
O	3.424676	2.212141	-0.116006
O	-2.233594	-2.329962	1.173239
O	-1.401315	0.746818	-2.040503
O	5.490367	2.186367	0.735314
O	4.097895	-0.622213	-0.453268
N	-1.833755	-0.811210	-0.450960
N	-3.864958	-0.813020	0.733746
C	3.771587	0.866325	1.792027
C	-0.561169	-1.414754	-0.683169
C	-4.218794	0.331231	0.065069
C	-2.620757	-1.379534	0.533022
C	4.854937	0.034200	2.456280
C	3.033170	1.716355	2.820638
C	1.830435	-1.364105	-0.400146
C	0.569687	-0.823155	-0.158377
C	-2.158751	0.316057	-1.196213
C	-3.433476	0.898907	-0.862518
C	4.349865	1.805054	0.732356
C	-0.465364	-2.568315	-1.440757
C	3.028490	-0.638865	0.097814
C	1.918112	-2.535751	-1.154333
C	-4.688636	-1.464195	1.756781
C	0.776057	-3.136709	-1.662311
C	-5.549427	0.977653	0.387164
C	3.806159	3.099507	-1.163953
C	2.649714	3.308650	-2.077577
C	1.449996	2.750834	-1.986081
H	5.474601	-0.508919	1.745831
H	5.505405	0.673693	3.050698
H	4.395037	-0.684852	3.134583
H	2.627489	1.081039	3.608643
H	3.720001	2.424761	3.282801
H	2.213311	2.277434	2.371848
H	0.468495	0.079142	0.429240
H	-3.717120	1.797813	-1.386249
H	-1.351716	-3.029609	-1.856072
H	-5.743632	-1.316190	1.568221
H	-4.513774	-2.533542	1.719270
H	-4.437428	-1.100562	2.751418
H	0.854406	-4.049027	-2.237022
H	4.651490	2.685661	-1.722295
H	4.135272	4.055746	-0.745504
H	2.864752	3.992117	-2.892708
H	0.685785	2.975835	-2.718154
H	1.175397	2.061845	-1.198460

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	1.723752
F2	C29	1.326466
F3	C29	1.334738
F4	C29	1.333174
O5	C25	1.325052
O5	C13	1.438855
O6	C23	1.319626
O6	C30	1.425181
O7	C16	1.209581
O8	C21	1.213297
O9	C23	1.202561
O10	C25	1.203161
N11	C21	1.389876
N11	C16	1.382239
N11	C14	1.427467
N12	C15	1.371729
N12	C16	1.381761
N12	C27	1.465972
C13	C18	1.525074
C13	C17	1.518984
C13	C23	1.529222
C14	C20	1.379939
C14	C24	1.383409
C15	C29	1.513998
C15	C22	1.341416
C17	H33	1.087980
C17	H35	1.090247
C17	H34	1.088757
C18	H37	1.089574
C18	H38	1.090133
C18	H36	1.090484
C19	C25	1.486362
C19	C26	1.396152
C19	C20	1.393042
C20	H39	1.081514
C21	C22	1.440830
C22	H40	1.078323
C24	H41	1.082081
C24	C28	1.383215
C26	C28	1.386896
C27	H43	1.084199
C27	H42	1.081886
C27	H44	1.088410
C28	H45	1.081090
C30	H47	1.094444
C30	H46	1.094349
C30	C31	1.488561
C31	H48	1.085268
C31	C32	1.326218
C32	H50	1.081877
C32	H49	1.081931

Solvation input


CPCM Dielectric	-0.04733353Eh
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	-2093.81696140	Eh
Nuclear Repulsion	3573.16716176	Eh
Electronic Energy	-5666.98412316	Eh
One Electron Energy	-9983.50220265	Eh
Two Electron Energy	4316.51807949	Eh
Potential Energy	-4180.65521022	Eh
Kinetic Energy	2086.83824882	Eh
Virial Ratio	2.00334416
Dispersion correction	-0.028898139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.60307	-33.10001	-3.49694
y	11.86425	-11.62658	0.23767
z	9.71042	-8.48146	1.22896
μ [Debye]			9.44079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.8169614	Eh
Final Single Point Energy	-2093.84585954
CPCM Dielectric	-0.04733353	Eh
Nuclear Repulsion	3573.16716176	Eh
Dispersion correction	-0.028898139	Eh

Report data

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