butafenacil_CONF433_gas

Title:	butafenacil_CONF433_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365049
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_CONF433_gas
Cl	3.412465	-3.756925	0.402790
F	-5.317431	2.396819	-0.573247
F	-5.916610	0.908278	-1.991660
F	-6.285507	0.585642	0.095821
O	3.233637	0.183170	-1.076065
O	2.837872	1.870765	0.837960
O	-1.664013	-0.282202	1.827863
O	-1.696461	-1.414636	-2.562009
O	4.987270	2.499975	0.904685
O	4.068680	-0.812057	0.751228
N	-1.674495	-0.844489	-0.363205
N	-3.427818	0.421769	0.574778
C	4.172965	1.267051	-1.007041
C	-0.436941	-1.536278	-0.183583
C	-4.057279	0.404668	-0.648320
C	-2.214320	-0.237947	0.757323
C	3.692031	2.269304	-2.053381
C	5.592761	0.815816	-1.312338
C	1.966997	-1.512378	-0.104617
C	0.757183	-0.855179	-0.303835
C	-2.242623	-0.864479	-1.641793
C	-3.521598	-0.187030	-1.724375
C	4.079770	1.934132	0.369130
C	-0.442964	-2.890876	0.095066
C	3.219195	-0.706912	-0.086966
C	1.953205	-2.874449	0.185985
C	-4.001225	1.040473	1.769814
C	0.752414	-3.562964	0.268412
C	-5.407573	1.080619	-0.779014
C	2.592760	2.318485	2.174620
C	1.214649	1.874486	2.529525
C	0.266693	2.692322	2.962543
H	3.741088	1.825067	-3.047587
H	2.665774	2.585355	-1.869183
H	4.331083	3.151299	-2.046419
H	6.248744	1.681480	-1.382279
H	5.993104	0.153053	-0.550530
H	5.612220	0.301021	-2.272984
H	0.752191	0.203354	-0.524648
H	-4.015001	-0.193429	-2.682185
H	-1.379652	-3.425825	0.175221
H	-3.207015	1.177748	2.493006
H	-4.418997	2.014551	1.542910
H	-4.764045	0.406702	2.217836
H	0.756356	-4.623544	0.475157
H	2.696437	3.404222	2.238153
H	3.331856	1.871589	2.845248
H	1.009290	0.812201	2.441274
H	-0.708913	2.316748	3.237358
H	0.428344	3.758843	3.062970

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	1.719072
F2	C29	1.335233
F3	C29	1.326398
F4	C29	1.334581
O5	C13	1.435932
O5	C25	1.330703
O6	C30	1.430802
O6	C23	1.328957
O7	C16	1.204513
O8	C21	1.203230
O9	C23	1.196058
O10	C25	1.198019
N11	C14	1.429117
N11	C21	1.399270
N11	C16	1.383795
N12	C15	1.375675
N12	C27	1.462772
N12	C16	1.393243
C13	C18	1.520737
C13	C23	1.532165
C13	C17	1.526642
C14	C24	1.382974
C14	C20	1.379960
C15	C29	1.515680
C15	C22	1.339759
C17	H33	1.090045
C17	H34	1.089505
C17	H35	1.089197
C18	H36	1.088384
C18	H38	1.090061
C18	H37	1.086223
C19	C25	1.488989
C19	C26	1.392795
C19	C20	1.391132
C20	H39	1.081330
C21	C22	1.449667
C22	H40	1.077445
C24	H41	1.081656
C24	C28	1.382273
C26	C28	1.386631
C27	H42	1.082876
C27	H44	1.088248
C27	H43	1.083904
C28	H45	1.080550
C30	H46	1.092525
C30	C31	1.490732
C30	H47	1.093490
C31	H48	1.085546
C31	C32	1.324757
C32	H49	1.080919
C32	H50	1.083367

Total SCF energy

	Value	Units
Total Energy	-2093.78441151	Eh
Nuclear Repulsion	3602.90363972	Eh
Electronic Energy	-5696.68805123	Eh
One Electron Energy	-10042.38662592	Eh
Two Electron Energy	4345.69857469	Eh
Potential Energy	-4180.68621462	Eh
Kinetic Energy	2086.90180312	Eh
Virial Ratio	2.00329800
Dispersion correction	-0.029787196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.16395	-31.23669	-2.07273
y	18.06073	-17.37640	0.68433
z	7.64036	-7.64466	-0.00431
μ [Debye]			5.54820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78441151	Eh
Final Single Point Energy	-2093.8141987
Nuclear Repulsion	3602.90363972	Eh
Dispersion correction	-0.029787196	Eh

Report data

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