butafenacil_CONF797_gas

Title:	butafenacil_CONF797_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364989
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_CONF797_gas
Cl	3.494557	-3.847783	0.234388
F	-5.201753	1.900334	-2.095283
F	-6.118828	0.994752	-0.384034
F	-4.717212	2.618544	-0.132222
O	3.325740	0.081211	-0.858323
O	2.382724	1.860477	0.769526
O	-2.003359	-1.188498	1.688861
O	-1.329440	-0.936773	-2.786561
O	4.419372	2.641192	1.288500
O	3.835859	-0.807436	1.140156
N	-1.643575	-1.032614	-0.537858
N	-3.480026	0.046095	0.473466
C	4.147185	1.241222	-0.663495
C	-0.410410	-1.735102	-0.374151
C	-3.829080	0.541612	-0.761065
C	-2.350052	-0.757597	0.619960
C	3.837932	2.135529	-1.862512
C	5.628720	0.904560	-0.615337
C	1.971731	-1.634858	-0.081610
C	0.754329	-1.000994	-0.286323
C	-1.986351	-0.619972	-1.829394
C	-3.157364	0.233752	-1.878240
C	3.697821	1.979933	0.601867
C	-0.374682	-3.115227	-0.304417
C	3.166021	-0.774297	0.148629
C	2.002724	-3.020879	0.006742
C	-4.283735	0.251954	1.677972
C	0.836276	-3.760206	-0.122658
C	-4.982501	1.518558	-0.844069
C	1.771041	2.453765	1.919160
C	0.315035	2.582121	1.620724
C	-0.630627	1.897907	2.248843
H	2.773565	2.354868	-1.938782
H	4.381346	3.075981	-1.779664
H	4.151619	1.644519	-2.783716
H	5.899399	0.333918	0.268085
H	5.899337	0.330878	-1.501871
H	6.215917	1.820970	-0.617854
H	0.712510	0.077885	-0.343459
H	-3.431804	0.630493	-2.841706
H	-1.286754	-3.690248	-0.387707
H	-5.222143	-0.295703	1.622042
H	-3.720047	-0.124101	2.522532
H	-4.484289	1.304934	1.848126
H	0.876962	-4.838961	-0.073306
H	2.217680	3.429745	2.121544
H	1.945981	1.815260	2.787875
H	0.044304	3.291312	0.844712
H	-1.677045	2.040349	2.014145
H	-0.402698	1.170756	3.017453

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	1.720802
F2	C29	1.326409
F3	C29	1.333133
F4	C29	1.336815
O5	C13	1.434697
O5	C25	1.330923
O6	C23	1.331112
O6	C30	1.431015
O7	C16	1.203504
O8	C21	1.203355
O9	C23	1.195560
O10	C25	1.197041
N11	C21	1.398511
N11	C14	1.428631
N11	C16	1.383939
N12	C27	1.462587
N12	C16	1.394354
N12	C15	1.375297
C13	C23	1.532567
C13	C17	1.527437
C13	C18	1.520068
C14	C24	1.382347
C14	C20	1.379582
C15	C29	1.513834
C15	C22	1.339425
C17	H35	1.090003
C17	H33	1.089405
C17	H34	1.089317
C18	H37	1.090086
C18	H36	1.085971
C18	H38	1.088400
C19	C20	1.387717
C19	C25	1.489934
C19	C26	1.389180
C20	H39	1.081200
C21	C22	1.450001
C22	H40	1.077491
C24	H41	1.081417
C24	C28	1.383999
C26	C28	1.387065
C27	H44	1.085330
C27	H43	1.082794
C27	H42	1.087964
C28	H45	1.080649
C30	H46	1.092237
C30	H47	1.092226
C30	C31	1.491809
C31	H48	1.085561
C31	C32	1.325503
C32	H50	1.082341
C32	H49	1.081833

Total SCF energy

	Value	Units
Total Energy	-2093.78177425	Eh
Nuclear Repulsion	3645.21225453	Eh
Electronic Energy	-5738.99402878	Eh
One Electron Energy	-10126.88185082	Eh
Two Electron Energy	4387.88782204	Eh
Potential Energy	-4180.70046058	Eh
Kinetic Energy	2086.91868633	Eh
Virial Ratio	2.00328862
Dispersion correction	-0.031076865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.10612	-26.08608	-1.97996
y	13.90447	-13.30286	0.60160
z	7.33436	-7.53319	-0.19883
μ [Debye]			5.28407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78177425	Eh
Final Single Point Energy	-2093.81285112
Nuclear Repulsion	3645.21225453	Eh
Dispersion correction	-0.031076865	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License