Flometoquin_CONF398_gas

Title:	Flometoquin_CONF398_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348803
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H20F3NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Flometoquin_CONF398_gas
F	7.184683	-2.454192	1.893199
F	5.191539	-3.264661	1.735832
F	6.319283	-2.858433	-0.038757
O	-2.658796	2.819202	0.200129
O	1.062740	0.000256	-1.654599
O	-2.369537	4.730796	-0.713789
O	5.623654	-1.148032	1.204872
O	-3.832790	3.311394	-1.664746
N	-3.978693	-1.097465	0.234212
C	-2.255809	0.525301	-0.248013
C	-2.742224	-0.797396	-0.210490
C	-4.379277	1.233187	0.685103
C	-4.760922	-0.143226	0.660018
C	-3.133272	1.527980	0.209661
C	-0.951842	0.771685	-0.721405
C	-0.649507	-1.611077	-1.147089
C	-1.913434	-1.842731	-0.671885
C	-0.185456	-0.270598	-1.154948
C	-6.111326	-0.573722	1.163769
C	-5.316209	2.295325	1.175640
C	0.215795	-2.721959	-1.660210
C	-6.087256	-0.873908	2.662049
C	2.150197	-0.287928	-0.894728
C	3.384000	-0.219599	-1.532960
C	2.079344	-0.624968	0.451224
C	-3.038135	3.600304	-0.823297
C	4.540497	-0.511313	-0.835345
C	3.241699	-0.925416	1.145198
C	4.461092	-0.876518	0.498490
C	-2.613984	5.700691	-1.725323
C	6.064805	-2.413629	1.193627
H	-0.545075	1.773896	-0.743415
H	-2.317643	-2.846796	-0.646567
H	-6.869370	0.180210	0.943075
H	-6.393340	-1.476079	0.621549
H	-4.789406	3.202358	1.465680
H	-6.037639	2.565855	0.401965
H	-5.878400	1.962749	2.046520
H	0.605244	-2.500090	-2.654091
H	1.075147	-2.900819	-1.011485
H	-0.349188	-3.650193	-1.721239
H	-5.366476	-1.660970	2.880829
H	-5.809009	0.001213	3.251081
H	-7.065877	-1.207508	3.006992
H	3.429208	0.057976	-2.577497
H	1.129302	-0.659044	0.967342
H	5.501132	-0.451779	-1.328419
H	3.190730	-1.186412	2.193539
H	-3.657739	6.014585	-1.737928
H	-2.347512	5.323290	-2.712892
H	-1.982146	6.549235	-1.478729

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C31	1.321050
F2	C31	1.334479
F3	C31	1.334683
O4	C14	1.375672
O4	C26	1.342170
O5	C18	1.371498
O5	C23	1.357578
O6	C30	1.422551
O6	C26	1.317963
O7	C31	1.340327
O7	C29	1.387172
O8	C26	1.192888
N9	C11	1.347834
N9	C13	1.305284
C10	C11	1.409800
C10	C14	1.408819
C10	C15	1.408948
C11	C17	1.411561
C12	C20	1.498868
C12	C14	1.365824
C12	C13	1.428564
C13	C19	1.504222
C15	H32	1.081837
C15	C18	1.364427
C16	C21	1.498699
C16	C17	1.370034
C16	C18	1.418552
C17	H33	1.082669
C19	H34	1.091673
C19	C22	1.528245
C19	H35	1.089854
C20	H36	1.088280
C20	H37	1.091889
C20	H38	1.088622
C21	H39	1.090273
C21	H40	1.091476
C21	H41	1.088370
C22	H43	1.090971
C22	H42	1.089429
C22	H44	1.089942
C23	C24	1.390784
C23	C25	1.389317
C24	C27	1.381756
C24	H45	1.081734
C25	C28	1.386700
C25	H46	1.081720
C27	C29	1.385206
C27	H47	1.081428
C28	C29	1.381138
C28	H48	1.081543
C30	H51	1.086303
C30	H50	1.090290
C30	H49	1.090006

Total SCF energy

	Value	Units
Total Energy	-1581.00185360	Eh
Nuclear Repulsion	3021.43566356	Eh
Electronic Energy	-4602.43751716	Eh
One Electron Energy	-8171.56239464	Eh
Two Electron Energy	3569.12487748	Eh
Potential Energy	-3155.85304281	Eh
Kinetic Energy	1574.85118921	Eh
Virial Ratio	2.00390555
Dispersion correction	-0.024951813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.23745	58.37110	-0.86635
y	16.69606	-15.53024	1.16582
z	-2.61027	2.51402	-0.09626
μ [Debye]			3.70001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.0018536	Eh
Final Single Point Energy	-1581.02680541
Nuclear Repulsion	3021.43566356	Eh
Dispersion correction	-0.024951813	Eh

Report data

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