flupoxam_CONF69_gas

Title:	flupoxam_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371917
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_CONF69_gas
Cl	1.769249	-3.706087	0.381843
F	3.718099	1.928794	-0.282006
F	4.790016	0.755657	1.214618
F	4.464523	-1.492176	-0.328238
F	5.341196	0.148587	-1.402942
F	3.271948	-0.367356	-1.729000
O	2.577061	-0.826563	1.604152
O	-6.967441	-0.489900	0.300190
N	-2.884034	-0.113865	0.023845
N	-4.134106	-0.564493	0.126687
N	-4.113488	1.667293	-0.035741
N	-6.856866	1.771823	0.123997
C	-1.789400	-0.999846	0.132180
C	0.309016	-1.573365	1.178541
C	-0.802240	-0.750497	1.071667
C	1.379382	-1.263297	2.191544
C	-2.877972	1.237958	-0.087920
C	-1.703421	-2.103352	-0.698844
C	0.401408	-2.661162	0.311969
C	2.474568	0.402492	0.957906
C	-1.683284	2.064347	-0.268428
C	-0.602101	-2.936681	-0.604540
C	3.804869	0.705866	0.298531
C	-4.842544	0.535709	0.090843
C	-0.659111	1.679717	-1.132395
C	-1.584349	3.273464	0.414282
C	4.234667	-0.280789	-0.806154
C	0.459015	2.481829	-1.288705
C	-0.461084	4.070158	0.259491
C	0.565713	3.673293	-0.584803
C	-6.331642	0.529926	0.183393
H	-0.896086	0.099785	1.736157
H	0.995026	-0.516048	2.899518
H	1.634090	-2.154547	2.765569
H	-2.489436	-2.310467	-1.412035
H	1.687666	0.419460	0.194698
H	2.253716	1.223539	1.656987
H	-0.518477	-3.799129	-1.250598
H	-0.736976	0.760042	-1.697627
H	-2.389192	3.581752	1.068279
H	1.246866	2.176908	-1.964446
H	-0.388294	5.004374	0.799982
H	1.443050	4.294706	-0.703522
H	-6.268405	2.576954	0.003744
H	-7.853176	1.887381	0.166123

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	1.722713
F2	C23	1.356505
F3	C23	1.346183
F4	C27	1.322383
F5	C27	1.328505
F6	C27	1.336401
O7	C20	1.392377
O7	C16	1.403638
O8	C31	1.207446
N9	N10	1.332787
N9	C13	1.412417
N9	C17	1.356449
N10	C24	1.309051
N11	C24	1.352046
N11	C17	1.309027
N12	H44	1.004481
N12	H45	1.003873
N12	C31	1.349702
C13	C15	1.385386
C13	C18	1.384095
C14	C16	1.505988
C14	C19	1.393838
C14	C15	1.386876
C15	H32	1.083205
C16	H34	1.090279
C16	H33	1.098789
C17	C21	1.463824
C18	C22	1.384282
C18	H35	1.081368
C19	C22	1.386697
C20	H36	1.096353
C20	C23	1.515425
C20	H37	1.100731
C21	C25	1.394026
C21	C26	1.392065
C22	H38	1.080833
C23	C27	1.542253
C24	C31	1.491983
C25	H39	1.082290
C25	C28	1.384927
C26	C29	1.385787
C26	H40	1.081908
C28	H41	1.081810
C28	C30	1.387966
C29	H42	1.081752
C29	C30	1.387316
C30	H43	1.081651

Total SCF energy

	Value	Units
Total Energy	-2061.54057729	Eh
Nuclear Repulsion	3409.62663430	Eh
Electronic Energy	-5471.16721159	Eh
One Electron Energy	-9616.03400179	Eh
Two Electron Energy	4144.86679021	Eh
Potential Energy	-4116.49217177	Eh
Kinetic Energy	2054.95159449	Eh
Virial Ratio	2.00320639
Dispersion correction	-0.026758359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.39742	34.89699	0.49957
y	16.25640	-14.77589	1.48052
z	5.49712	-5.36747	0.12965
μ [Debye]			3.98529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54057729	Eh
Final Single Point Energy	-2061.56733565
Nuclear Repulsion	3409.6266343	Eh
Dispersion correction	-0.026758359	Eh

Report data

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