butafenacil_CONF71_gas

Title:	butafenacil_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365001
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_CONF71_gas
Cl	3.322692	-2.683688	-0.954703
F	-7.002614	-0.254646	0.425532
F	-6.240782	1.657430	1.075288
F	-6.599231	1.286764	-1.005250
O	2.284709	1.196374	0.692529
O	4.565294	1.689095	-0.593433
O	-2.319816	-1.548230	1.782551
O	-2.096047	0.179927	-2.401036
O	5.620872	2.109886	1.337838
O	3.623218	-0.560897	1.034407
N	-2.197771	-0.671692	-0.297201
N	-4.152933	-0.445128	1.003936
C	3.215347	2.100028	1.305197
C	-0.860415	-1.159932	-0.419442
C	-4.739119	0.225398	-0.044033
C	-2.851363	-0.935080	0.894752
C	3.244052	1.921148	2.815290
C	2.707672	3.490573	0.932906
C	1.500490	-0.880729	-0.006883
C	0.186572	-0.432321	0.105468
C	-2.734630	0.008394	-1.395524
C	-4.096274	0.462114	-1.195685
C	4.616575	1.933944	0.708801
C	-0.615481	-2.342931	-1.092561
C	2.597625	-0.096529	0.624451
C	1.738624	-2.073350	-0.692837
C	-4.852316	-0.769830	2.247247
C	0.682650	-2.792131	-1.235686
C	-6.159701	0.731197	0.116477
C	5.804779	1.480244	-1.281011
C	6.307773	0.086403	-1.097354
C	6.522216	-0.742754	-2.108142
H	2.232822	2.006795	3.213864
H	3.659612	0.961743	3.112428
H	3.851167	2.700354	3.271382
H	3.381402	4.251521	1.324821
H	2.634620	3.615178	-0.146540
H	1.721781	3.660089	1.366412
H	-0.019369	0.496221	0.618236
H	-4.556595	0.992238	-2.012740
H	-1.433259	-2.912205	-1.513156
H	-4.112640	-1.062405	2.982163
H	-5.386577	0.091301	2.633141
H	-5.541726	-1.600127	2.107775
H	0.884047	-3.706953	-1.774393
H	6.544790	2.208656	-0.941288
H	5.585924	1.676554	-2.330187
H	6.516807	-0.227154	-0.081158
H	6.915002	-1.737341	-1.948830
H	6.316569	-0.463148	-3.134355

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	1.717661
F2	C29	1.333381
F3	C29	1.335590
F4	C29	1.326692
O5	C25	1.331972
O5	C13	1.434587
O6	C23	1.326045
O6	C30	1.432727
O7	C16	1.202781
O8	C21	1.203439
O9	C23	1.198022
O10	C25	1.198141
N11	C14	1.428930
N11	C16	1.384669
N11	C21	1.398945
N12	C15	1.375303
N12	C27	1.463007
N12	C16	1.395012
C13	C17	1.520922
C13	C18	1.526417
C13	C23	1.531898
C14	C24	1.382956
C14	C20	1.378815
C15	C22	1.339995
C15	C29	1.516459
C17	H33	1.090313
C17	H35	1.088012
C17	H34	1.086940
C18	H38	1.090250
C18	H37	1.089067
C18	H36	1.089289
C19	C20	1.392865
C19	C26	1.396276
C19	C25	1.489046
C20	H39	1.080524
C21	C22	1.449093
C22	H40	1.077268
C24	C28	1.381090
C24	H41	1.081542
C26	C28	1.387953
C27	H42	1.082969
C27	H44	1.088178
C27	H43	1.084387
C28	H45	1.080586
C30	H47	1.089590
C30	C31	1.493160
C30	H46	1.092526
C31	C32	1.324832
C31	H48	1.083821
C32	H50	1.083321
C32	H49	1.081140

Total SCF energy

	Value	Units
Total Energy	-2093.78416239	Eh
Nuclear Repulsion	3515.24986143	Eh
Electronic Energy	-5609.03402381	Eh
One Electron Energy	-9867.63132010	Eh
Two Electron Energy	4258.59729629	Eh
Potential Energy	-4180.68521529	Eh
Kinetic Energy	2086.90105291	Eh
Virial Ratio	2.00329824
Dispersion correction	-0.027839302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.04977	-42.97652	-1.92676
y	11.34308	-11.01349	0.32959
z	6.85664	-6.84512	0.01152
μ [Debye]			4.96864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78416239	Eh
Final Single Point Energy	-2093.81200169
Nuclear Repulsion	3515.24986143	Eh
Dispersion correction	-0.027839302	Eh

Report data

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