butafenacil_CONF709_gas

Title:	butafenacil_CONF709_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365002
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_CONF709_gas
Cl	3.406107	-3.596886	0.487404
F	-5.293577	2.484721	-0.698530
F	-5.854444	1.044045	-2.182971
F	-6.360524	0.694300	-0.130281
O	3.149826	0.295171	-1.053920
O	2.896402	2.079658	0.806819
O	-1.857083	-0.321276	1.847339
O	-1.666806	-1.364892	-2.560390
O	5.078832	2.584031	0.784626
O	3.999539	-0.628675	0.804287
N	-1.739155	-0.811205	-0.357455
N	-3.542004	0.432022	0.517065
C	4.125437	1.350150	-1.063255
C	-0.491901	-1.474207	-0.139940
C	-4.097197	0.457201	-0.740964
C	-2.343273	-0.240596	0.748947
C	3.635041	2.330622	-2.124984
C	5.511824	0.832282	-1.412287
C	1.909703	-1.388995	-0.032855
C	0.686096	-0.762993	-0.241995
C	-2.249651	-0.818701	-1.660505
C	-3.512913	-0.122371	-1.797826
C	4.120771	2.062413	0.293686
C	-0.467910	-2.827772	0.142442
C	3.146547	-0.559888	-0.034323
C	1.926313	-2.749849	0.260551
C	-4.187318	1.009114	1.696604
C	0.741983	-3.468013	0.334205
C	-5.415218	1.176693	-0.938259
C	2.748211	2.448400	2.185251
C	1.376984	2.018051	2.585098
C	1.141874	0.954797	3.340235
H	4.306324	3.186749	-2.179101
H	3.622715	1.849225	-3.102932
H	2.630674	2.692867	-1.908473
H	5.473129	0.297764	-2.361760
H	6.201740	1.666593	-1.524038
H	5.912241	0.168129	-0.651180
H	0.658719	0.294931	-0.462891
H	-3.950665	-0.095973	-2.781865
H	-1.391331	-3.387092	0.208352
H	-4.558509	2.007063	1.490536
H	-5.000186	0.379396	2.052859
H	-3.446318	1.083361	2.482842
H	0.770559	-4.527808	0.543175
H	2.890706	3.526160	2.295648
H	3.508809	1.944227	2.784843
H	0.546063	2.596224	2.194344
H	0.136182	0.635299	3.572351
H	1.949839	0.344856	3.725675

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	1.720094
F2	C29	1.335367
F3	C29	1.326583
F4	C29	1.333842
O5	C13	1.436971
O5	C25	1.330682
O6	C30	1.434575
O6	C23	1.327660
O7	C16	1.203892
O8	C21	1.203256
O9	C23	1.196239
O10	C25	1.198163
N11	C14	1.429170
N11	C21	1.399501
N11	C16	1.383719
N12	C15	1.375322
N12	C27	1.463140
N12	C16	1.393966
C13	C18	1.520552
C13	C17	1.526133
C13	C23	1.532524
C14	C24	1.382915
C14	C20	1.379825
C15	C29	1.514521
C15	C22	1.339496
C17	H33	1.089267
C17	H35	1.089427
C17	H34	1.090081
C18	H37	1.088369
C18	H36	1.090278
C18	H38	1.086608
C19	C26	1.392224
C19	C25	1.489028
C19	C20	1.390263
C20	H39	1.081086
C21	C22	1.448987
C22	H40	1.077338
C24	H41	1.081614
C24	C28	1.382217
C26	C28	1.387019
C27	H42	1.084504
C27	H44	1.082942
C27	H43	1.088217
C28	H45	1.080579
C30	H46	1.092730
C30	C31	1.491758
C30	H47	1.091884
C31	C32	1.325148
C31	H48	1.085082
C32	H50	1.083236
C32	H49	1.080450

Total SCF energy

	Value	Units
Total Energy	-2093.78313004	Eh
Nuclear Repulsion	3605.33789901	Eh
Electronic Energy	-5699.12102905	Eh
One Electron Energy	-10047.49954918	Eh
Two Electron Energy	4348.37852013	Eh
Potential Energy	-4180.69382154	Eh
Kinetic Energy	2086.91069150	Eh
Virial Ratio	2.00329312
Dispersion correction	-0.029846001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.26101	-32.39140	-2.13039
y	14.51246	-13.94479	0.56768
z	8.24976	-8.23760	0.01217
μ [Debye]			5.60406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78313004	Eh
Final Single Point Energy	-2093.81297604
Nuclear Repulsion	3605.33789901	Eh
Dispersion correction	-0.029846001	Eh

Report data

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