butafenacil_CONF725_gas

Title:	butafenacil_CONF725_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364999
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_CONF725_gas
Cl	3.257206	-2.447626	-0.558201
F	-7.011741	0.477220	-1.424663
F	-7.188615	-0.372796	0.534611
F	-6.544380	1.672131	0.292462
O	3.356476	0.361891	-1.123469
O	4.620102	0.972405	1.130968
O	-2.340923	-0.797718	1.839839
O	-2.520161	-0.843695	-2.685121
O	5.058889	3.045280	0.404335
O	1.965730	1.661325	0.046244
N	-2.419355	-0.784123	-0.417904
N	-4.301737	-0.173939	0.864410
C	4.373619	1.372088	-1.184480
C	-1.044575	-1.169390	-0.456365
C	-5.008633	-0.010918	-0.303502
C	-2.975168	-0.601440	0.837064
C	3.977709	2.489622	-2.136922
C	5.614125	0.639026	-1.690542
C	1.285150	-0.538769	-0.495246
C	-0.064437	-0.201855	-0.426399
C	-3.081162	-0.636273	-1.640453
C	-4.464653	-0.223327	-1.510039
C	4.692744	1.921018	0.208347
C	-0.696996	-2.505582	-0.537770
C	2.233985	0.611334	-0.474173
C	1.627692	-1.890302	-0.561186
C	-4.882510	0.022310	2.192851
C	0.636346	-2.862856	-0.579033
C	-6.452869	0.443464	-0.221639
C	4.893382	1.341294	2.488686
C	6.358918	1.428797	2.763760
C	6.992091	0.601187	3.583168
H	3.131909	3.066421	-1.771427
H	4.812015	3.174389	-2.274982
H	3.724158	2.067600	-3.109608
H	5.889546	-0.184163	-1.032859
H	5.430671	0.236803	-2.686827
H	6.454949	1.328701	-1.754315
H	-0.338640	0.841948	-0.355288
H	-5.021284	-0.091592	-2.422980
H	-1.462305	-3.269480	-0.561647
H	-4.073614	0.037457	2.912521
H	-5.405566	0.970780	2.254086
H	-5.557291	-0.789944	2.454295
H	0.916580	-3.905587	-0.622652
H	4.434660	0.556917	3.089396
H	4.396302	2.286258	2.718535
H	6.900854	2.229549	2.273788
H	8.049192	0.703410	3.787019
H	6.478019	-0.204961	4.092624

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	1.722189
F2	C29	1.326930
F3	C29	1.333985
F4	C29	1.335027
O5	C25	1.320528
O5	C13	1.434852
O6	C30	1.433234
O6	C23	1.325282
O7	C16	1.202643
O8	C21	1.203776
O9	C23	1.198515
O10	C25	1.202196
N11	C14	1.428261
N11	C16	1.384646
N11	C21	1.398025
N12	C27	1.463067
N12	C15	1.374880
N12	C16	1.394019
C13	C17	1.520780
C13	C23	1.530729
C13	C18	1.527198
C14	C24	1.383057
C14	C20	1.377568
C15	C29	1.516239
C15	C22	1.340434
C17	H34	1.088133
C17	H33	1.087042
C17	H35	1.090187
C18	H38	1.089359
C18	H36	1.089056
C18	H37	1.089964
C19	C26	1.395824
C19	C20	1.392708
C19	C25	1.491130
C20	H39	1.081558
C21	C22	1.449683
C22	H40	1.077336
C24	C28	1.380995
C24	H41	1.081577
C26	C28	1.388865
C27	H42	1.082805
C27	H43	1.084865
C27	H44	1.087860
C28	H45	1.080612
C30	H47	1.092189
C30	C31	1.493693
C30	H46	1.089278
C31	H48	1.083961
C31	C32	1.325623
C32	H50	1.083370
C32	H49	1.081419

Total SCF energy

	Value	Units
Total Energy	-2093.78463947	Eh
Nuclear Repulsion	3472.50710838	Eh
Electronic Energy	-5566.29174785	Eh
One Electron Energy	-9782.13813832	Eh
Two Electron Energy	4215.84639046	Eh
Potential Energy	-4180.68803333	Eh
Kinetic Energy	2086.90339386	Eh
Virial Ratio	2.00329735
Dispersion correction	-0.027088761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.41075	-52.21056	-0.79982
y	9.76490	-10.56163	-0.79673
z	8.55532	-8.02964	0.52568
μ [Debye]			3.16535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78463947	Eh
Final Single Point Energy	-2093.81172823
Nuclear Repulsion	3472.50710838	Eh
Dispersion correction	-0.027088761	Eh

Report data

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