butafenacil_CONF658_octanol

Title:	butafenacil_CONF658_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364835
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_CONF658_octanol
Cl	3.229875	-3.674558	0.341885
F	-6.844714	-0.066691	-0.158740
F	-5.846571	1.845934	-0.228365
F	-6.204560	0.749483	-2.033065
O	2.548224	0.414996	-0.825858
O	5.167168	2.358535	0.489839
O	-2.424467	-1.304822	1.906516
O	-1.814076	-1.224941	-2.573735
O	3.096123	2.077439	1.288356
O	3.746763	-0.780188	0.634733
N	-2.107403	-1.220907	-0.325650
N	-4.062814	-0.351420	0.649974
C	3.575761	1.409102	-0.974150
C	-0.816444	-1.804732	-0.146910
C	-4.523811	-0.062566	-0.610377
C	-2.843758	-0.980860	0.819184
C	2.912753	2.543219	-1.749376
C	4.757363	0.850729	-1.753726
C	1.573326	-1.527067	-0.008778
C	0.298036	-0.990756	-0.173585
C	-2.519442	-0.952714	-1.625433
C	-3.820694	-0.339321	-1.718552
C	3.913221	1.958018	0.413411
C	-0.685933	-3.171173	0.027557
C	2.748582	-0.614444	-0.015035
C	1.695471	-2.904981	0.178510
C	-4.837610	-0.115534	1.871675
C	0.573074	-3.720079	0.188548
C	-5.869803	0.619443	-0.754904
C	5.584858	3.052855	1.680043
C	5.117687	4.469468	1.668340
C	4.418429	5.017611	2.652409
H	2.631330	2.202226	-2.746183
H	2.020545	2.909654	-1.241285
H	3.607178	3.375038	-1.863947
H	5.334098	0.112333	-1.200934
H	4.392201	0.384980	-2.669709
H	5.430822	1.654290	-2.047706
H	0.170833	0.075191	-0.307308
H	-4.185885	-0.108431	-2.706368
H	-1.557638	-3.812078	0.034886
H	-5.347754	0.839700	1.835316
H	-5.552772	-0.917862	2.042507
H	-4.156572	-0.075880	2.712909
H	0.681099	-4.787930	0.318842
H	6.673418	3.006451	1.644466
H	5.251786	2.521457	2.573080
H	5.410785	5.065527	0.809186
H	4.133374	6.061584	2.626843
H	4.109107	4.448658	3.521466

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	1.724336
F2	C29	1.332908
F3	C29	1.334939
F4	C29	1.327655
O5	C25	1.325641
O5	C13	1.437383
O6	C30	1.439837
O6	C23	1.318574
O7	C16	1.209565
O8	C21	1.212817
O9	C23	1.203096
O10	C25	1.202512
N11	C14	1.428067
N11	C21	1.389654
N11	C16	1.382203
N12	C27	1.465778
N12	C15	1.372749
N12	C16	1.382362
C13	C18	1.521743
C13	C23	1.529874
C13	C17	1.525377
C14	C24	1.383703
C14	C20	1.380338
C15	C29	1.515823
C15	C22	1.341275
C17	H35	1.089622
C17	H34	1.090168
C17	H33	1.090458
C18	H38	1.088890
C18	H36	1.087856
C18	H37	1.090546
C19	C26	1.395938
C19	C20	1.393254
C19	C25	1.488001
C20	H39	1.081807
C21	C22	1.441589
C22	H40	1.078172
C24	H41	1.081981
C24	C28	1.382865
C26	C28	1.387177
C27	H43	1.088288
C27	H44	1.083079
C27	H42	1.083532
C28	H45	1.081181
C30	C31	1.491703
C30	H47	1.091254
C30	H46	1.090129
C31	C32	1.325826
C31	H48	1.085973
C32	H49	1.082492
C32	H50	1.083812

Solvation input


CPCM Dielectric	-0.04813252Eh
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	-2093.81568672	Eh
Nuclear Repulsion	3473.60539503	Eh
Electronic Energy	-5567.42108175	Eh
One Electron Energy	-9785.37788795	Eh
Two Electron Energy	4217.95680620	Eh
Potential Energy	-4180.64107386	Eh
Kinetic Energy	2086.82538714	Eh
Virial Ratio	2.00334973
Dispersion correction	-0.026559455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.57876	-42.04428	-1.46553
y	24.77836	-23.35915	1.41921
z	5.24325	-5.66239	-0.41914
μ [Debye]			5.29378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81568672	Eh
Final Single Point Energy	-2093.84224617
CPCM Dielectric	-0.04813252	Eh
Nuclear Repulsion	3473.60539503	Eh
Dispersion correction	-0.026559455	Eh

Report data

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