flupoxam_CONF161_gas

Title:	flupoxam_CONF161_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371977
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_CONF161_gas
Cl	1.118434	-4.727535	0.831368
F	4.474430	0.151543	-1.564364
F	2.991595	1.710563	-1.234633
F	5.319668	0.340444	0.985126
F	3.815210	1.808344	1.443061
F	5.327756	2.245188	-0.026501
O	2.093766	-0.973860	-1.222682
O	-6.711615	-0.406658	-1.161014
N	-2.776902	-0.383427	0.014228
N	-4.017310	-0.720140	-0.341008
N	-3.778047	1.502389	-0.350846
N	-6.392251	1.843018	-1.149790
C	-1.818398	-1.399401	0.229736
C	0.353763	-2.344664	-0.221202
C	-0.584833	-1.333952	-0.394520
C	1.658749	-2.282351	-0.979645
C	-2.641357	0.966195	0.018509
C	-2.151312	-2.479925	1.031874
C	0.009345	-3.420024	0.591440
C	2.679204	-0.351104	-0.118659
C	-1.439757	1.707043	0.402765
C	-1.229634	-3.492958	1.211508
C	3.652335	0.693097	-0.643700
C	-4.585401	0.438477	-0.554750
C	-1.085349	2.834550	-0.332715
C	-0.675061	1.340841	1.508847
C	4.549778	1.289933	0.456845
C	0.034304	3.570879	0.016802
C	0.438551	2.086579	1.860302
C	0.800841	3.196946	1.110292
C	-6.008750	0.559300	-0.984391
H	-0.349064	-0.501303	-1.044710
H	2.430963	-2.860091	-0.459335
H	1.523779	-2.748319	-1.958956
H	-3.126714	-2.534758	1.494697
H	1.937226	0.137282	0.523968
H	3.229092	-1.072354	0.500169
H	-1.473096	-4.344273	1.831388
H	-1.689850	3.126599	-1.180869
H	-0.957533	0.486389	2.110251
H	0.309582	4.438370	-0.567389
H	1.017821	1.805547	2.729835
H	1.672525	3.775169	1.384064
H	-5.759175	2.599429	-0.959377
H	-7.336920	2.043881	-1.423526

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	1.731251
F2	C23	1.347866
F3	C23	1.349450
F4	C27	1.331668
F5	C27	1.334527
F6	C27	1.323399
O7	C16	1.400163
O7	C20	1.396220
O8	C31	1.207597
N9	C13	1.413286
N9	N10	1.333484
N9	C17	1.356418
N10	C24	1.307978
N11	C17	1.309959
N11	C24	1.351039
N12	C31	1.349949
N12	H45	1.003831
N12	H44	1.004589
C13	C18	1.386286
C13	C15	1.384074
C14	C19	1.391190
C14	C16	1.510664
C14	C15	1.390158
C15	H32	1.082422
C16	H34	1.092883
C16	H33	1.095820
C17	C21	1.462994
C18	H35	1.081028
C18	C22	1.381302
C19	C22	1.387398
C20	C23	1.520858
C20	H37	1.097965
C20	H36	1.096368
C21	C25	1.392052
C21	C26	1.393658
C22	H38	1.080862
C23	C27	1.540395
C24	C31	1.491681
C25	H39	1.081702
C25	C28	1.384906
C26	H40	1.082389
C26	C29	1.385560
C28	C30	1.386768
C28	H41	1.081479
C29	C30	1.388050
C29	H42	1.081952
C30	H43	1.081261

Total SCF energy

	Value	Units
Total Energy	-2061.54122689	Eh
Nuclear Repulsion	3359.21215528	Eh
Electronic Energy	-5420.75338216	Eh
One Electron Energy	-9515.14619831	Eh
Two Electron Energy	4094.39281614	Eh
Potential Energy	-4116.47374383	Eh
Kinetic Energy	2054.93251695	Eh
Virial Ratio	2.00321602
Dispersion correction	-0.025777197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.64022	31.79406	1.15383
y	4.87498	-4.16068	0.71430
z	1.81893	-0.84254	0.97640
μ [Debye]			4.24937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54122689	Eh
Final Single Point Energy	-2061.56700408
Nuclear Repulsion	3359.21215528	Eh
Dispersion correction	-0.025777197	Eh

Report data

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