flupoxam_CONF55_gas

Title:	flupoxam_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371928
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF55_gas
Cl	1.772768	-3.469343	1.522822
F	4.887734	0.192643	-1.085900
F	3.616513	1.953221	-0.867190
F	2.679962	0.832720	1.541328
F	4.750442	1.420782	1.422459
F	4.225885	-0.662197	1.365388
O	2.662979	-1.448638	-0.899527
O	-6.925979	-0.583778	0.045794
N	-2.839246	-0.175655	-0.084185
N	-4.088952	-0.602036	0.100378
N	-4.083481	1.403119	-0.891179
N	-6.832589	1.455688	-0.951535
C	-1.747336	-0.993856	0.280361
C	0.387910	-1.981304	-0.264906
C	-0.714982	-1.215674	-0.617890
C	1.515509	-2.187633	-1.241326
C	-2.842834	1.047987	-0.670633
C	-1.718815	-1.574938	1.536936
C	0.420716	-2.527915	1.017063
C	2.542495	-0.086479	-1.162421
C	-1.658220	1.857793	-0.961157
C	-0.630997	-2.348077	1.901681
C	3.731249	0.636954	-0.559480
C	-4.805829	0.371949	-0.399623
C	-0.639984	2.013054	-0.022257
C	-1.574395	2.525288	-2.179718
C	3.856061	0.544860	0.974690
C	0.454153	2.812863	-0.309088
C	-0.470990	3.312526	-2.467815
C	0.547310	3.453848	-1.536368
C	-6.297345	0.345042	-0.401933
H	-0.767678	-0.791756	-1.613307
H	1.820769	-3.234140	-1.257530
H	1.169335	-1.934345	-2.252770
H	-2.542290	-1.427630	2.221989
H	2.539409	0.124298	-2.242608
H	1.624449	0.349486	-0.751663
H	-0.596119	-2.805395	2.880338
H	-0.706109	1.525795	0.942062
H	-2.376305	2.422521	-2.898649
H	1.233063	2.939526	0.429511
H	-0.408444	3.819667	-3.421149
H	1.407579	4.070206	-1.760213
H	-6.246680	2.205105	-1.274792
H	-7.830608	1.558440	-0.984116

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	C19	1.723405
F2	C23	1.346101
F3	C23	1.356617
F4	C27	1.336844
F5	C27	1.329531
F6	C27	1.321515
O7	C20	1.392518
O7	C16	1.406992
O8	C31	1.207620
N9	N10	1.333278
N9	C13	1.412308
N9	C17	1.356921
N10	C24	1.308648
N11	C24	1.351564
N11	C17	1.309185
N12	H44	1.004694
N12	H45	1.003823
N12	C31	1.349846
C13	C18	1.384720
C13	C15	1.386295
C14	C19	1.394025
C14	C16	1.505804
C14	C15	1.388221
C15	H32	1.083207
C16	H33	1.090240
C16	H34	1.098640
C17	C21	1.464070
C18	C22	1.383521
C18	H35	1.081253
C19	C22	1.385998
C20	H37	1.096173
C20	H36	1.100564
C20	C23	1.516585
C21	C26	1.391929
C21	C25	1.393716
C22	H38	1.080799
C23	C27	1.541991
C24	C31	1.491760
C25	H39	1.082453
C25	C28	1.385317
C26	C29	1.385729
C26	H40	1.081888
C28	H41	1.080867
C28	C30	1.387716
C29	H42	1.081642
C29	C30	1.387264
C30	H43	1.081696

Total SCF energy

	Value	Units
Total Energy	-2061.54104066	Eh
Nuclear Repulsion	3425.18573242	Eh
Electronic Energy	-5486.72677308	Eh
One Electron Energy	-9647.18450601	Eh
Two Electron Energy	4160.45773292	Eh
Potential Energy	-4116.48202324	Eh
Kinetic Energy	2054.94098258	Eh
Virial Ratio	2.00321180
Dispersion correction	-0.027043267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.17890	32.75122	0.57232
y	9.05006	-7.92140	1.12866
z	-14.92685	13.88507	-1.04178
μ [Debye]			4.16633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54104066	Eh
Final Single Point Energy	-2061.56808393
Nuclear Repulsion	3425.18573242	Eh
Dispersion correction	-0.027043267	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License