Flometoquin_CONF368_gas

Title:	Flometoquin_CONF368_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348810
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_CONF368_gas
F	6.745926	-0.511676	0.292658
F	5.785495	-0.288982	2.194485
F	7.335771	-1.764197	1.946226
O	-2.350879	2.736570	-0.174683
O	0.827708	-0.867743	-1.700944
O	-2.017859	4.462591	-1.393484
O	5.434651	-2.150145	1.024844
O	-3.609007	3.005762	-2.030140
N	-4.107858	-0.898564	0.715607
C	-2.257275	0.359999	-0.197655
C	-2.893957	-0.854459	0.128650
C	-4.184685	1.504654	0.725212
C	-4.726011	0.210312	1.005059
C	-2.964060	1.539449	0.115836
C	-0.983072	0.334908	-0.798307
C	-1.015125	-2.103842	-0.778736
C	-2.247702	-2.069258	-0.181480
C	-0.392885	-0.864651	-1.075260
C	-6.078908	0.101466	1.658285
C	-4.946465	2.748558	1.062570
C	-0.347877	-3.398809	-1.129742
C	-6.588599	-1.319901	1.817524
C	1.936267	-1.159733	-0.972867
C	3.091332	-1.444778	-1.693090
C	1.957729	-1.182460	0.415913
C	-2.750401	3.371972	-1.287270
C	4.264298	-1.748291	-1.028207
C	3.135426	-1.492955	1.078982
C	4.278720	-1.774253	0.356884
C	-2.288762	5.284673	-2.523009
C	6.304755	-1.186621	1.354889
H	-0.462251	1.251605	-1.040889
H	-2.767506	-2.986850	0.063436
H	-6.036912	0.588083	2.639210
H	-6.797682	0.691678	1.080440
H	-4.302571	3.623914	1.114018
H	-5.718186	2.947935	0.316163
H	-5.443552	2.661278	2.027565
H	-0.056221	-3.425965	-2.180153
H	0.556009	-3.565522	-0.541247
H	-1.018538	-4.236200	-0.946677
H	-7.570892	-1.312460	2.289679
H	-6.677836	-1.821302	0.855466
H	-5.919406	-1.917631	2.433248
H	3.062853	-1.428545	-2.774288
H	1.068313	-0.959732	0.989742
H	5.158847	-1.984363	-1.588186
H	3.151683	-1.527026	2.159746
H	-3.312606	5.658233	-2.509964
H	-2.121376	4.749598	-3.457603
H	-1.597247	6.119090	-2.453443

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	1.333611
F2	C31	1.334282
F3	C31	1.321464
O4	C14	1.376042
O4	C26	1.342089
O5	C23	1.358034
O5	C18	1.371618
O6	C30	1.423037
O6	C26	1.318085
O7	C29	1.386954
O7	C31	1.339548
O8	C26	1.192967
N9	C13	1.302114
N9	C11	1.349081
C10	C11	1.409520
C10	C14	1.410292
C10	C15	1.408902
C11	C17	1.410519
C12	C14	1.364725
C12	C20	1.497136
C12	C13	1.430619
C13	C19	1.506281
C15	H32	1.081866
C15	C18	1.365271
C16	C21	1.498454
C16	C18	1.417993
C16	C17	1.370094
C17	H33	1.082661
C19	H35	1.094939
C19	H34	1.095798
C19	C22	1.518363
C20	H36	1.087885
C20	H37	1.091983
C20	H38	1.089004
C21	H40	1.091389
C21	H39	1.090488
C21	H41	1.088358
C22	H42	1.089901
C22	H44	1.088217
C22	H43	1.088541
C23	C24	1.390736
C23	C25	1.389132
C24	H45	1.081695
C24	C27	1.382042
C25	H46	1.081641
C25	C28	1.386736
C27	H47	1.081446
C27	C29	1.385409
C28	C29	1.381186
C28	H48	1.081423
C30	H50	1.089857
C30	H49	1.089942
C30	H51	1.085949

Total SCF energy

	Value	Units
Total Energy	-1581.00267824	Eh
Nuclear Repulsion	3015.89383563	Eh
Electronic Energy	-4596.89651387	Eh
One Electron Energy	-8160.57987587	Eh
Two Electron Energy	3563.68336200	Eh
Potential Energy	-3155.85341761	Eh
Kinetic Energy	1574.85073938	Eh
Virial Ratio	2.00390636
Dispersion correction	-0.024659296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.68765	61.79175	-0.89590
y	5.59340	-4.75191	0.84149
z	-5.63172	5.34604	-0.28568
μ [Debye]			3.20746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00267824	Eh
Final Single Point Energy	-1581.02733753
Nuclear Repulsion	3015.89383563	Eh
Dispersion correction	-0.024659296	Eh

Report data

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