butafenacil_CONF324_octanol

Title:	butafenacil_CONF324_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364906
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_CONF324_octanol
Cl	3.417091	-3.186365	-0.650267
F	-6.241643	1.328992	-1.227934
F	-6.716242	-0.230779	0.160493
F	-6.036483	1.691262	0.873431
O	3.924941	-0.413397	0.009719
O	3.753206	2.170360	-0.450121
O	-2.295417	-1.839596	1.627895
O	-1.609628	0.339936	-2.275581
O	4.975360	2.626985	1.376481
O	2.596173	0.386744	1.614646
N	-1.952644	-0.734188	-0.310049
N	-3.955833	-0.474813	0.890509
C	5.032984	0.407068	0.430564
C	-0.650169	-1.313063	-0.389535
C	-4.442065	0.279228	-0.148188
C	-2.713150	-1.070667	0.793315
C	6.046955	0.305896	-0.702525
C	5.628613	-0.101631	1.731786
C	1.708728	-1.172633	0.074653
C	0.422116	-0.647924	0.166681
C	-2.355417	0.092286	-1.351808
C	-3.707611	0.578083	-1.230318
C	4.570823	1.862901	0.541125
C	-0.468524	-2.524289	-1.033232
C	2.786029	-0.334925	0.666860
C	1.882852	-2.402244	-0.561878
C	-4.709772	-0.771920	2.111536
C	0.798230	-3.073722	-1.107217
C	-5.872540	0.772557	-0.080610
C	3.064548	3.435170	-0.461011
C	1.598557	3.163335	-0.393328
C	0.822285	3.597465	0.590297
H	5.619163	0.600025	-1.660709
H	6.900549	0.951087	-0.496418
H	6.413375	-0.717649	-0.787240
H	5.850594	-1.164333	1.637244
H	6.566928	0.410617	1.936950
H	4.975485	0.038988	2.589677
H	0.265171	0.300807	0.663957
H	-4.093596	1.172537	-2.043005
H	-1.309670	-3.046667	-1.469639
H	-5.322660	0.071571	2.405148
H	-5.327387	-1.659410	1.990747
H	-4.009506	-0.944381	2.920660
H	0.941400	-4.030668	-1.589519
H	3.334063	3.921643	-1.400019
H	3.392297	4.071601	0.360441
H	1.173291	2.583495	-1.207156
H	-0.241184	3.395147	0.600766
H	1.216095	4.177189	1.417142

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	1.725267
F2	C29	1.327482
F3	C29	1.332909
F4	C29	1.334575
O5	C13	1.441538
O5	C25	1.317237
O6	C23	1.321211
O6	C30	1.440178
O7	C16	1.209246
O8	C21	1.212802
O9	C23	1.202204
O10	C25	1.206296
N11	C16	1.381666
N11	C14	1.427535
N11	C21	1.389441
N12	C16	1.381575
N12	C27	1.465470
N12	C15	1.372549
C13	C18	1.518791
C13	C17	1.523898
C13	C23	1.531426
C14	C24	1.383622
C14	C20	1.378978
C15	C29	1.514661
C15	C22	1.341545
C17	H35	1.090452
C17	H34	1.089667
C17	H33	1.089786
C18	H37	1.088543
C18	H38	1.087349
C18	H36	1.089747
C19	C26	1.395505
C19	C25	1.487629
C19	C20	1.392537
C20	H39	1.082592
C21	C22	1.441939
C22	H40	1.078341
C24	C28	1.382757
C24	H41	1.082061
C26	C28	1.387329
C27	H44	1.083880
C27	H43	1.087969
C27	H42	1.083197
C28	H45	1.081138
C30	H46	1.091343
C30	H47	1.089609
C30	C31	1.492516
C31	H48	1.085993
C31	C32	1.326117
C32	H49	1.082593
C32	H50	1.083900

Solvation input


CPCM Dielectric	-0.04624359Eh
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	-2093.81376200	Eh
Nuclear Repulsion	3565.65700610	Eh
Electronic Energy	-5659.47076810	Eh
One Electron Energy	-9968.74439734	Eh
Two Electron Energy	4309.27362924	Eh
Potential Energy	-4180.65786117	Eh
Kinetic Energy	2086.84409917	Eh
Virial Ratio	2.00333981
Dispersion correction	-0.029089397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.89012	-39.84874	-1.95862
y	11.27647	-11.71741	-0.44094
z	6.22387	-6.92244	-0.69857
μ [Debye]			5.40311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.813762	Eh
Final Single Point Energy	-2093.8428514
CPCM Dielectric	-0.04624359	Eh
Nuclear Repulsion	3565.6570061	Eh
Dispersion correction	-0.029089397	Eh

Report data

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