butafenacil_CONF770_octanol

Title:	butafenacil_CONF770_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364800
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_CONF770_octanol
Cl	3.190241	-3.514989	0.198969
F	-6.399070	0.628235	-2.059566
F	-7.017098	-0.357576	-0.263479
F	-6.153397	1.618940	-0.175967
O	2.413311	0.608193	-0.748590
O	4.914735	2.567788	0.765226
O	-2.570187	-1.468968	1.809374
O	-1.870731	-0.981895	-2.633578
O	2.836957	2.155726	1.473278
O	3.608649	-0.629656	0.678038
N	-2.214215	-1.193877	-0.401787
N	-4.242750	-0.528091	0.589010
C	3.413491	1.639679	-0.807564
C	-0.904658	-1.741088	-0.239986
C	-4.692817	-0.163226	-0.655503
C	-2.987487	-1.088866	0.739661
C	2.741621	2.791913	-1.546718
C	4.640721	1.160948	-1.569141
C	1.473794	-1.401144	-0.056535
C	0.184889	-0.893721	-0.209909
C	-2.611226	-0.835018	-1.684441
C	-3.945150	-0.294144	-1.761377
C	3.685128	2.119569	0.619782
C	-0.734251	-3.110450	-0.136679
C	2.622045	-0.457037	0.012333
C	1.635357	-2.783062	0.057602
C	-5.060123	-0.449675	1.803106
C	0.538370	-3.630348	0.010283
C	-6.080355	0.433830	-0.785509
C	5.276703	3.130141	2.042258
C	6.731624	3.441659	1.988187
C	7.226170	4.653327	2.202014
H	3.414618	3.647221	-1.598760
H	2.500763	2.492910	-2.567342
H	1.823890	3.107651	-1.050232
H	5.218238	0.410166	-1.034254
H	4.326243	0.737147	-2.523430
H	5.299745	1.998995	-1.790381
H	0.027916	0.173892	-0.287325
H	-4.300577	-0.000630	-2.735959
H	-1.586477	-3.776063	-0.174471
H	-5.726076	-1.306747	1.882902
H	-4.403708	-0.443826	2.664736
H	-5.629443	0.472017	1.835381
H	0.676860	-4.700024	0.084557
H	5.067462	2.399807	2.828089
H	4.682704	4.025588	2.236368
H	7.398577	2.606559	1.796769
H	8.293163	4.835253	2.195584
H	6.588126	5.506366	2.401899

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	1.724345
F2	C29	1.327627
F3	C29	1.332789
F4	C29	1.334677
O5	C25	1.325628
O5	C13	1.437985
O6	C30	1.441552
O6	C23	1.316810
O7	C16	1.209505
O8	C21	1.212752
O9	C23	1.203809
O10	C25	1.202642
N11	C21	1.389820
N11	C14	1.428481
N11	C16	1.382708
N12	C27	1.465700
N12	C15	1.372771
N12	C16	1.383058
C13	C18	1.521603
C13	C23	1.530163
C13	C17	1.524927
C14	C20	1.380597
C14	C24	1.383786
C15	C29	1.516126
C15	C22	1.341306
C17	H34	1.090453
C17	H33	1.089580
C17	H35	1.090146
C18	H38	1.088845
C18	H36	1.087798
C18	H37	1.090491
C19	C26	1.396004
C19	C20	1.393656
C19	C25	1.488140
C20	H39	1.081865
C21	C22	1.441464
C22	H40	1.078095
C24	H41	1.082016
C24	C28	1.382554
C26	C28	1.386908
C27	H43	1.083199
C27	H44	1.083828
C27	H42	1.088317
C28	H45	1.081158
C30	C31	1.488880
C30	H47	1.091943
C30	H46	1.093023
C31	C32	1.326061
C31	H48	1.085753
C32	H50	1.083849
C32	H49	1.082410

Solvation input


CPCM Dielectric	-0.04727014Eh
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	-2093.81647356	Eh
Nuclear Repulsion	3449.50756269	Eh
Electronic Energy	-5543.32403625	Eh
One Electron Energy	-9736.96503075	Eh
Two Electron Energy	4193.64099451	Eh
Potential Energy	-4180.63001001	Eh
Kinetic Energy	2086.81353645	Eh
Virial Ratio	2.00335580
Dispersion correction	-0.026030960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.75604	-47.22036	-1.46432
y	24.45987	-23.21204	1.24782
z	6.29679	-6.62997	-0.33318
μ [Debye]			4.96290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81647356	Eh
Final Single Point Energy	-2093.84250452
CPCM Dielectric	-0.04727014	Eh
Nuclear Repulsion	3449.50756269	Eh
Dispersion correction	-0.026030960	Eh

Report data

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