Flufenoxuron_CONF1_gas

Title:	Flufenoxuron_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343644
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H11ClF6N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
Flufenoxuron_CONF1_gas
Cl	3.548757	-1.361430	2.009031
F	-1.406602	-2.842588	-0.366857
F	8.056741	1.184382	1.484569
F	8.652411	0.998257	-0.578417
F	7.351560	2.597927	0.024446
F	-6.399782	1.370967	-2.034328
F	-6.506973	-0.635817	2.171762
O	3.140694	-1.908024	-0.875882
O	-2.101569	2.003446	-0.196210
O	-4.679704	-1.236513	-0.177251
N	-2.145745	-0.283309	-0.327156
N	-4.093953	0.963530	-0.079340
C	1.872837	-1.419818	-0.717936
C	4.196373	-1.107602	-0.593644
C	-0.787499	-0.581486	-0.454984
C	6.437637	0.439981	-0.050855
C	0.864534	-2.365185	-0.607871
C	1.565567	-0.071334	-0.696739
C	-0.431481	-1.929829	-0.481090
C	0.246666	0.342165	-0.565080
C	4.520883	-0.778015	0.719587
C	4.999166	-0.653660	-1.628664
C	5.638202	-0.006222	0.990421
C	6.118814	0.112400	-1.362169
C	7.629825	1.304801	0.225452
C	-6.408807	0.358366	0.066482
C	-2.687240	0.947287	-0.207449
C	-4.982437	-0.069915	-0.081646
C	-7.080357	1.040690	-0.935228
C	-7.136331	0.009146	1.194478
C	-8.415169	1.376957	-0.836601
C	-8.469621	0.332537	1.341265
C	-9.100277	1.016426	0.313235
H	1.086512	-3.423628	-0.614531
H	2.338905	0.680081	-0.783633
H	0.030323	1.397048	-0.549481
H	4.741522	-0.919324	-2.645132
H	5.874183	0.228411	2.018740
H	6.736339	0.449515	-2.183203
H	-2.794166	-1.064985	-0.306067
H	-4.454543	1.899855	0.026488
H	-8.903649	1.904250	-1.643629
H	-8.999033	0.051337	2.240605
H	-10.145743	1.273537	0.410521

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	C21	1.716994
F2	C19	1.340537
F3	C25	1.334966
F4	C25	1.336360
F5	C25	1.337912
F6	C29	1.334274
F7	C30	1.329343
O8	C13	1.367755
O8	C14	1.354545
O9	C27	1.207729
O10	C28	1.209024
N11	H40	1.015831
N11	C15	1.396453
N11	C27	1.349783
N12	H41	1.008925
N12	C27	1.412628
N12	C28	1.362871
C13	C18	1.383211
C13	C17	1.386545
C14	C21	1.392304
C14	C22	1.386292
C15	C19	1.394797
C15	C20	1.390953
C16	C23	1.386524
C16	C25	1.498523
C16	C24	1.388705
C17	H34	1.081490
C17	C19	1.373049
C18	H35	1.081770
C18	C20	1.388458
C20	H36	1.076952
C21	C23	1.384708
C22	H37	1.081742
C22	C24	1.382563
C23	H38	1.080824
C24	H39	1.081240
C26	C29	1.385629
C26	C30	1.386947
C26	C28	1.496629
C29	C31	1.380046
C30	C32	1.379779
C31	H42	1.080715
C31	C33	1.386174
C32	H43	1.080816
C32	C33	1.386462
C33	H44	1.081004

Total SCF energy

	Value	Units
Total Energy	-2201.55554895	Eh
Nuclear Repulsion	3310.03163633	Eh
Electronic Energy	-5511.58718528	Eh
One Electron Energy	-9611.21175673	Eh
Two Electron Energy	4099.62457145	Eh
Potential Energy	-4396.11730701	Eh
Kinetic Energy	2194.56175806	Eh
Virial Ratio	2.00318687
Dispersion correction	-0.021298806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.57366	25.61187	-1.96179
y	1.83219	-1.40531	0.42688
z	-7.16367	6.88159	-0.28208
μ [Debye]			5.15328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2201.55554895	Eh
Final Single Point Energy	-2201.57684776
Nuclear Repulsion	3310.03163633	Eh
Dispersion correction	-0.021298806	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License