butafenacil_CONF64_octanol

Title:	butafenacil_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364839
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_CONF64_octanol
Cl	3.418123	-2.852935	0.083643
F	-6.098771	1.897973	-0.706457
F	-6.617828	0.198742	-1.902278
F	-6.857782	0.101890	0.223788
O	3.796988	-0.155548	-0.678342
O	4.445040	1.241863	1.482601
O	-2.097562	-0.200946	1.758077
O	-2.182883	-1.631407	-2.531016
O	4.951046	3.022834	0.220007
O	2.231502	1.407400	-0.451118
N	-2.143680	-0.897387	-0.387494
N	-3.982249	0.222869	0.556085
C	4.835093	0.838305	-0.803723
C	-0.797137	-1.350930	-0.255578
C	-4.657583	0.036311	-0.624429
C	-2.706533	-0.285547	0.716249
C	4.774500	1.515902	-2.161963
C	6.141292	0.069735	-0.641609
C	1.565930	-0.854179	-0.331370
C	0.233485	-0.453167	-0.421779
C	-2.763150	-1.085712	-1.616703
C	-4.112211	-0.584658	-1.680494
C	4.724167	1.847995	0.342463
C	-0.529779	-2.680964	0.015230
C	2.557937	0.244952	-0.491476
C	1.828329	-2.203266	-0.069950
C	-4.562724	0.876372	1.733170
C	0.783191	-3.101886	0.105796
C	-6.071922	0.563935	-0.748356
C	4.277474	2.029744	2.676619
C	2.875051	2.529820	2.785478
C	2.035202	2.120047	3.726764
H	4.764812	0.758087	-2.945718
H	3.900940	2.152183	-2.286296
H	5.661826	2.129028	-2.313087
H	6.190561	-0.461387	0.308253
H	6.253635	-0.654558	-1.448957
H	6.983904	0.758888	-0.691567
H	0.005405	0.583138	-0.631264
H	-4.646139	-0.723543	-2.606665
H	-1.335974	-3.388626	0.156926
H	-3.758380	1.251622	2.354520
H	-5.165104	1.731370	1.450159
H	-5.155697	0.176786	2.319014
H	0.997812	-4.139751	0.319304
H	4.998125	2.849421	2.689142
H	4.515718	1.354073	3.496816
H	2.557008	3.267645	2.055851
H	1.024941	2.504290	3.789043
H	2.321032	1.381182	4.466765

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	1.724270
F2	C29	1.334966
F3	C29	1.327748
F4	C29	1.332714
O5	C25	1.315510
O5	C13	1.442611
O6	C23	1.321069
O6	C30	1.440317
O7	C16	1.209714
O8	C21	1.212626
O9	C23	1.202795
O10	C25	1.208087
N11	C14	1.426983
N11	C21	1.389303
N11	C16	1.381811
N12	C27	1.466133
N12	C15	1.372768
N12	C16	1.382603
C13	C18	1.524184
C13	C23	1.531509
C13	C17	1.519087
C14	C24	1.383404
C14	C20	1.376874
C15	C29	1.514629
C15	C22	1.341009
C17	H35	1.089086
C17	H34	1.087851
C17	H33	1.090252
C18	H38	1.089689
C18	H37	1.090427
C18	H36	1.089383
C19	C25	1.489228
C19	C26	1.399010
C19	C20	1.394415
C20	H39	1.081588
C21	C22	1.440517
C22	H40	1.078036
C24	C28	1.381763
C24	H41	1.082041
C26	C28	1.389503
C27	H42	1.083447
C27	H43	1.083503
C27	H44	1.088233
C28	H45	1.081116
C30	C31	1.492889
C30	H46	1.091497
C30	H47	1.089043
C31	H48	1.085308
C31	C32	1.326378
C32	H50	1.084076
C32	H49	1.082658

Solvation input


CPCM Dielectric	-0.04518323Eh
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	-2093.81396233	Eh
Nuclear Repulsion	3530.90702773	Eh
Electronic Energy	-5624.72099005	Eh
One Electron Energy	-9899.66383625	Eh
Two Electron Energy	4274.94284620	Eh
Potential Energy	-4180.65391181	Eh
Kinetic Energy	2086.83994948	Eh
Virial Ratio	2.00334190
Dispersion correction	-0.027796549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.00171	-43.40830	-1.40659
y	12.58907	-13.41678	-0.82771
z	12.07962	-10.93097	1.14865
μ [Debye]			5.07278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81396233	Eh
Final Single Point Energy	-2093.84175887
CPCM Dielectric	-0.04518323	Eh
Nuclear Repulsion	3530.90702773	Eh
Dispersion correction	-0.027796549	Eh

Report data

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