butafenacil_CONF2_octanol

Title:	butafenacil_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364935
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_CONF2_octanol
Cl	3.434987	-3.253731	-0.426556
F	-6.728115	-0.080410	-0.631911
F	-6.207443	1.181187	1.042633
F	-5.927320	1.882150	-0.956542
O	3.911852	-0.412239	-0.048024
O	3.663704	2.124164	-0.781044
O	-2.488001	-2.133369	1.484530
O	-1.379426	0.580613	-1.963388
O	4.822430	2.767059	1.030232
O	2.607427	0.503864	1.513445
N	-1.953123	-0.817794	-0.270557
N	-4.119278	-0.789798	0.648473
C	5.000815	0.488376	0.246882
C	-0.649422	-1.398374	-0.291955
C	-4.435668	0.234791	-0.207884
C	-2.834691	-1.299017	0.680618
C	5.973429	0.321068	-0.914326
C	5.671216	0.131830	1.561160
C	1.713228	-1.202521	0.140722
C	0.421437	-0.686235	0.207240
C	-2.222321	0.201172	-1.177376
C	-3.555710	0.738885	-1.086095
C	4.471574	1.925942	0.246725
C	-0.460346	-2.657427	-0.835357
C	2.788150	-0.298549	0.630996
C	1.892897	-2.480555	-0.389505
C	-5.047842	-1.343959	1.638871
C	0.809212	-3.204967	-0.863808
C	-5.838631	0.808319	-0.181694
C	2.921447	3.353512	-0.884717
C	1.521568	3.113833	-0.426443
C	0.963275	3.752632	0.592790
H	6.802706	1.019839	-0.806407
H	6.384535	-0.688812	-0.914591
H	5.498443	0.500775	-1.878301
H	6.577644	0.722955	1.687160
H	5.037374	0.299822	2.429246
H	5.966045	-0.917768	1.544990
H	0.259867	0.294108	0.636990
H	-3.808712	1.542374	-1.758997
H	-1.295597	-3.218810	-1.232951
H	-4.744571	-2.358388	1.870848
H	-5.038167	-0.759548	2.557463
H	-6.054998	-1.401047	1.242908
H	0.955403	-4.198508	-1.264305
H	2.947161	3.614013	-1.943407
H	3.401312	4.155488	-0.323921
H	0.950136	2.376886	-0.983765
H	-0.059407	3.554798	0.888151
H	1.505042	4.488756	1.175394

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	1.725461
F2	C29	1.335558
F3	C29	1.331927
F4	C29	1.327165
O5	C13	1.443578
O5	C25	1.317839
O6	C30	1.439788
O6	C23	1.322216
O7	C16	1.209385
O8	C21	1.213368
O9	C23	1.201857
O10	C25	1.206335
N11	C16	1.383283
N11	C14	1.427294
N11	C21	1.390352
N12	C16	1.382209
N12	C27	1.466361
N12	C15	1.372309
C13	C18	1.517857
C13	C17	1.523934
C13	C23	1.531892
C14	C20	1.379520
C14	C24	1.384287
C15	C29	1.515891
C15	C22	1.341526
C17	H35	1.089566
C17	H34	1.090351
C17	H33	1.089783
C18	H37	1.087911
C18	H38	1.090340
C18	H36	1.089457
C19	C25	1.487613
C19	C26	1.395275
C19	C20	1.392731
C20	H39	1.082526
C21	C22	1.440623
C22	H40	1.078147
C24	C28	1.382891
C24	H41	1.082070
C26	C28	1.387123
C27	H43	1.088780
C27	H44	1.083702
C27	H42	1.083906
C28	H45	1.081154
C30	H47	1.089921
C30	H46	1.090572
C30	C31	1.492355
C31	C32	1.326119
C31	H48	1.086385
C32	H50	1.083890
C32	H49	1.082707

Solvation input


CPCM Dielectric	-0.04598424Eh
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	-2093.81350535	Eh
Nuclear Repulsion	3568.93389436	Eh
Electronic Energy	-5662.74739971	Eh
One Electron Energy	-9975.44686526	Eh
Two Electron Energy	4312.69946555	Eh
Potential Energy	-4180.64015763	Eh
Kinetic Energy	2086.82665228	Eh
Virial Ratio	2.00334808
Dispersion correction	-0.029346854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.95214	-39.08265	-2.13051
y	10.41853	-11.28130	-0.86277
z	4.20320	-5.12498	-0.92178
μ [Debye]			6.29480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81350535	Eh
Final Single Point Energy	-2093.84285221
CPCM Dielectric	-0.04598424	Eh
Nuclear Repulsion	3568.93389436	Eh
Dispersion correction	-0.029346854	Eh

Report data

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