butafenacil_CONF234_gas

Title:	butafenacil_CONF234_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365084
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_CONF234_gas
Cl	3.232662	-1.879474	-1.681334
F	-7.057347	-1.254163	0.965659
F	-6.658792	0.799227	1.504295
F	-7.182578	0.292534	-0.511886
O	3.389655	-0.300350	0.702212
O	4.548414	1.792872	-0.466476
O	-2.147674	-1.673825	1.669233
O	-2.737890	0.151801	-2.443589
O	5.067254	2.696916	1.515564
O	1.963651	1.410569	0.877762
N	-2.426647	-0.743848	-0.375651
N	-4.210066	-0.862750	1.165360
C	4.424191	0.380337	1.425752
C	-1.054238	-1.005733	-0.669853
C	-5.034556	-0.317223	0.210789
C	-2.874821	-1.135309	0.876453
C	5.677105	-0.458476	1.184747
C	4.094275	0.449741	2.908681
C	1.282309	-0.528812	-0.295541
C	-0.064392	-0.270447	-0.054036
C	-3.204914	-0.148121	-1.375190
C	-4.592274	0.041393	-1.002020
C	4.685148	1.775114	0.851504
C	-0.718647	-1.995071	-1.577043
C	2.241912	0.312260	0.475980
C	1.611809	-1.520292	-1.221736
C	-4.664959	-1.268101	2.495329
C	0.610539	-2.238531	-1.861512
C	-6.497886	-0.117800	0.547081
C	4.788237	3.032837	-1.144019
C	6.246585	3.284508	-1.347646
C	6.819114	3.298057	-2.543112
H	6.532286	-0.004889	1.684139
H	5.540423	-1.460806	1.590598
H	5.901128	-0.545824	0.122545
H	3.236496	1.085805	3.112449
H	3.888365	-0.552876	3.283584
H	4.942129	0.847802	3.462129
H	-0.325156	0.514737	0.642219
H	-5.241483	0.473129	-1.745692
H	-1.488780	-2.572682	-2.069750
H	-5.173378	-2.229686	2.466209
H	-3.796152	-1.362778	3.134904
H	-5.318698	-0.519017	2.927791
H	0.878891	-2.993919	-2.586058
H	4.324796	3.850860	-0.588601
H	4.276722	2.934171	-2.100669
H	6.836727	3.477925	-0.459182
H	7.874251	3.501171	-2.664701
H	6.256056	3.109615	-3.449304

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	1.722616
F2	C29	1.333988
F3	C29	1.335323
F4	C29	1.326118
O5	C13	1.434263
O5	C25	1.320525
O6	C30	1.433211
O6	C23	1.325173
O7	C16	1.203014
O8	C21	1.203969
O9	C23	1.198624
O10	C25	1.202140
N11	C21	1.399882
N11	C16	1.386314
N11	C14	1.427811
N12	C27	1.462893
N12	C16	1.393067
N12	C15	1.374260
C13	C17	1.526920
C13	C18	1.520770
C13	C23	1.530772
C14	C24	1.383620
C14	C20	1.378286
C15	C29	1.514661
C15	C22	1.339823
C17	H34	1.089983
C17	H35	1.089077
C17	H33	1.089251
C18	H38	1.087940
C18	H36	1.087145
C18	H37	1.090042
C19	C26	1.396223
C19	C20	1.392365
C19	C25	1.491135
C20	H39	1.081334
C21	C22	1.449117
C22	H40	1.077458
C24	C28	1.380917
C24	H41	1.081434
C26	C28	1.388424
C27	H42	1.088110
C27	H43	1.082980
C27	H44	1.084216
C28	H45	1.080551
C30	H46	1.091984
C30	C31	1.493848
C30	H47	1.089294
C31	C32	1.325561
C31	H48	1.083995
C32	H50	1.083388
C32	H49	1.081366

Total SCF energy

	Value	Units
Total Energy	-2093.78470946	Eh
Nuclear Repulsion	3471.37357051	Eh
Electronic Energy	-5565.15827997	Eh
One Electron Energy	-9779.86934954	Eh
Two Electron Energy	4214.71106957	Eh
Potential Energy	-4180.69176950	Eh
Kinetic Energy	2086.90706004	Eh
Virial Ratio	2.00329562
Dispersion correction	-0.027056534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.10975	-52.89216	-0.78240
y	9.82403	-10.79036	-0.96634
z	6.82597	-6.67849	0.14748
μ [Debye]			3.18254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78470946	Eh
Final Single Point Energy	-2093.81176599
Nuclear Repulsion	3471.37357051	Eh
Dispersion correction	-0.027056534	Eh

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