butafenacil_CONF53_gas

Title:	butafenacil_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365035
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_CONF53_gas
Cl	3.377108	-2.618713	0.224787
F	-6.588260	1.309210	-0.017374
F	-6.668594	0.435495	-1.972733
F	-7.060900	-0.784532	-0.254157
O	3.623296	0.004120	-0.905293
O	4.763643	0.974895	1.291408
O	-2.401332	-0.810252	1.812882
O	-2.055733	-0.876748	-2.705901
O	5.321726	2.869444	0.234007
O	2.209547	1.546344	-0.120229
N	-2.230851	-0.860268	-0.440370
N	-4.275418	-0.335626	0.612087
C	4.689264	0.949255	-1.071207
C	-0.866804	-1.262828	-0.309663
C	-4.832236	-0.148059	-0.630721
C	-2.929700	-0.674619	0.740973
C	4.415856	1.882511	-2.240496
C	5.925875	0.094754	-1.339042
C	1.478757	-0.699504	-0.276943
C	0.141161	-0.326870	-0.387581
C	-2.739800	-0.695118	-1.732451
C	-4.134938	-0.303356	-1.764382
C	4.931482	1.736858	0.218790
C	-0.561483	-2.596196	-0.103457
C	2.469342	0.407953	-0.404106
C	1.775518	-2.042729	-0.041444
C	-4.997051	-0.116607	1.865714
C	0.755954	-2.981315	0.043816
C	-6.300956	0.211246	-0.717920
C	4.952591	1.582136	2.575344
C	3.750508	2.361898	2.995869
C	3.043719	2.072384	4.078660
H	3.572174	2.542347	-2.056288
H	5.287859	2.504155	-2.432953
H	4.216398	1.295526	-3.137021
H	6.802456	0.731654	-1.451474
H	6.108961	-0.610858	-0.529950
H	5.797684	-0.469301	-2.262870
H	-0.099702	0.716331	-0.540186
H	-4.579231	-0.161474	-2.735614
H	-1.349773	-3.334509	-0.044327
H	-5.079258	0.944093	2.094756
H	-5.984325	-0.563520	1.833269
H	-4.439808	-0.594259	2.662059
H	1.000608	-4.016908	0.231624
H	5.842433	2.215651	2.558595
H	5.133498	0.752510	3.257967
H	3.475415	3.206671	2.375159
H	2.188974	2.666080	4.371423
H	3.288543	1.230774	4.715514

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	1.722709
F2	C29	1.333729
F3	C29	1.326650
F4	C29	1.335726
O5	C13	1.434258
O5	C25	1.321317
O6	C23	1.326374
O6	C30	1.432807
O7	C16	1.202729
O8	C21	1.203554
O9	C23	1.198029
O10	C25	1.201671
N11	C21	1.398491
N11	C14	1.428203
N11	C16	1.385073
N12	C27	1.462978
N12	C15	1.374700
N12	C16	1.393731
C13	C18	1.526799
C13	C23	1.530712
C13	C17	1.520840
C14	C24	1.383334
C14	C20	1.377709
C15	C29	1.514544
C15	C22	1.339973
C17	H33	1.086791
C17	H34	1.088058
C17	H35	1.089996
C18	H37	1.089054
C18	H38	1.089977
C18	H36	1.089347
C19	C26	1.395629
C19	C20	1.392932
C19	C25	1.491271
C20	H39	1.081467
C21	C22	1.449451
C22	H40	1.077413
C24	H41	1.081667
C24	C28	1.380451
C26	C28	1.388425
C27	H44	1.082976
C27	H42	1.088257
C27	H43	1.084202
C28	H45	1.080546
C30	C31	1.493276
C30	H46	1.092447
C30	H47	1.089486
C31	H48	1.083789
C31	C32	1.325068
C32	H49	1.081099
C32	H50	1.083434

Total SCF energy

	Value	Units
Total Energy	-2093.78452319	Eh
Nuclear Repulsion	3506.43067236	Eh
Electronic Energy	-5600.21519554	Eh
One Electron Energy	-9850.11110730	Eh
Two Electron Energy	4249.89591176	Eh
Potential Energy	-4180.69558666	Eh
Kinetic Energy	2086.91106348	Eh
Virial Ratio	2.00329360
Dispersion correction	-0.027632988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.97575	-45.00028	-1.02453
y	11.96756	-12.79824	-0.83068
z	10.44480	-9.83746	0.60734
μ [Debye]			3.69091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78452319	Eh
Final Single Point Energy	-2093.81215617
Nuclear Repulsion	3506.43067236	Eh
Dispersion correction	-0.027632988	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License