butafenacil_CONF63_gas

Title:	butafenacil_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365012
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_CONF63_gas
Cl	3.405042	-2.373654	0.487046
F	-7.093641	-0.722676	-0.006272
F	-6.609652	1.334959	-0.445936
F	-6.751096	-0.101212	-2.029989
O	3.514888	0.094270	-1.059599
O	4.889588	0.902562	1.054891
O	-2.479442	-0.626712	1.906122
O	-2.037482	-1.088640	-2.583185
O	5.393876	2.844935	0.054180
O	2.223578	1.657701	-0.112877
N	-2.249265	-0.839728	-0.333834
N	-4.313442	-0.218979	0.623948
C	4.601970	1.004062	-1.284136
C	-0.877503	-1.193162	-0.149692
C	-4.871023	-0.243148	-0.632247
C	-2.977232	-0.567698	0.812867
C	4.272960	1.999103	-2.385509
C	5.772710	0.113795	-1.693100
C	1.452899	-0.580074	-0.191644
C	0.108640	-0.245888	-0.327029
C	-2.745168	-0.838500	-1.641955
C	-4.157998	-0.527806	-1.730720
C	4.979986	1.721787	0.014888
C	-0.540316	-2.489890	0.194911
C	2.433129	0.517635	-0.428182
C	1.782493	-1.883114	0.177945
C	-5.064940	0.086203	1.841380
C	0.786484	-2.829737	0.372773
C	-6.346306	0.069090	-0.777859
C	5.193679	1.422316	2.354022
C	3.999539	2.077834	2.964655
C	3.452016	1.668455	4.099705
H	3.967596	1.461639	-3.283623
H	3.482193	2.688558	-2.101115
H	5.154933	2.587848	-2.630416
H	5.544835	-0.397901	-2.628248
H	6.665351	0.718581	-1.849502
H	5.988686	-0.637936	-0.935538
H	-0.156917	0.770632	-0.584716
H	-4.598462	-0.541811	-2.713668
H	-1.311337	-3.235090	0.336282
H	-4.357100	0.348659	2.617927
H	-5.724403	0.932982	1.689705
H	-5.639621	-0.773365	2.180324
H	1.055050	-3.834138	0.667606
H	6.032290	2.119231	2.290272
H	5.505183	0.560149	2.943377
H	3.592093	2.933966	2.438697
H	2.599901	2.174201	4.532235
H	3.833182	0.812325	4.643389

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	1.723032
F2	C29	1.334447
F3	C29	1.334896
F4	C29	1.326909
O5	C25	1.322168
O5	C13	1.435230
O6	C30	1.431907
O6	C23	1.326992
O7	C16	1.202699
O8	C21	1.203870
O9	C23	1.197627
O10	C25	1.201282
N11	C16	1.385229
N11	C21	1.398965
N11	C14	1.428480
N12	C16	1.393827
N12	C27	1.462883
N12	C15	1.374593
C13	C18	1.526584
C13	C17	1.520321
C13	C23	1.531499
C14	C24	1.383456
C14	C20	1.378860
C15	C29	1.514977
C15	C22	1.340178
C17	H33	1.090286
C17	H35	1.088337
C17	H34	1.086987
C18	H37	1.089512
C18	H38	1.088873
C18	H36	1.090074
C19	C26	1.393966
C19	C20	1.391776
C19	C25	1.490559
C20	H39	1.081774
C21	C22	1.449310
C22	H40	1.077215
C24	H41	1.081565
C24	C28	1.381133
C26	C28	1.387835
C27	H42	1.083026
C27	H43	1.083943
C27	H44	1.088117
C28	H45	1.080683
C30	H47	1.089819
C30	H46	1.092256
C30	C31	1.492832
C31	H48	1.084254
C31	C32	1.325032
C32	H49	1.081185
C32	H50	1.083438

Total SCF energy

	Value	Units
Total Energy	-2093.78430546	Eh
Nuclear Repulsion	3511.66651601	Eh
Electronic Energy	-5605.45082147	Eh
One Electron Energy	-9860.55163574	Eh
Two Electron Energy	4255.10081427	Eh
Potential Energy	-4180.68650564	Eh
Kinetic Energy	2086.90220018	Eh
Virial Ratio	2.00329776
Dispersion correction	-0.027993744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.42745	-45.46129	-1.03384
y	11.68899	-12.50538	-0.81639
z	9.07412	-8.53332	0.54079
μ [Debye]			3.61953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78430546	Eh
Final Single Point Energy	-2093.8122992
Nuclear Repulsion	3511.66651601	Eh
Dispersion correction	-0.027993744	Eh

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