Flometoquin_CONF14_gas

Title:	Flometoquin_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348851
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_CONF14_gas
F	6.429760	-0.692973	0.474187
F	5.777398	0.032830	-1.434933
F	6.664784	1.391107	-0.016634
O	-1.798873	1.836468	1.165725
O	0.334481	-2.683482	0.094251
O	-0.006601	2.994093	1.059223
O	4.680409	0.679023	0.388460
O	-0.891477	2.233236	-0.865030
N	-4.739448	-0.626679	-0.383742
C	-2.444471	-0.296671	0.295776
C	-3.481452	-1.090055	-0.230067
C	-4.047067	1.512303	0.472199
C	-5.019215	0.599930	-0.048451
C	-2.778707	1.033543	0.626913
C	-1.156317	-0.841607	0.445022
C	-1.927571	-2.941092	-0.518081
C	-3.188297	-2.415558	-0.616090
C	-0.905966	-2.115829	0.016258
C	-6.437454	1.069926	-0.235814
C	-4.426881	2.921531	0.807788
C	-1.616692	-4.340058	-0.953442
C	-7.376878	0.026685	-0.813818
C	1.423692	-1.862244	0.133040
C	1.651414	-0.925541	-0.869235
C	2.308858	-1.987354	1.190964
C	-0.889578	2.349122	0.322843
C	2.759235	-0.101579	-0.796931
C	3.424965	-1.165949	1.259578
C	3.632448	-0.220218	0.272787
C	1.085519	3.578180	0.359888
C	5.866049	0.346518	-0.142906
H	-0.367150	-0.257887	0.898047
H	-3.999972	-3.010146	-1.015680
H	-6.823603	1.419708	0.727980
H	-6.433582	1.959369	-0.875248
H	-5.275995	2.948886	1.492016
H	-3.614649	3.468573	1.278922
H	-4.722537	3.471809	-0.087603
H	-2.507807	-4.825153	-1.347395
H	-0.852864	-4.358494	-1.731692
H	-1.243102	-4.946286	-0.127330
H	-7.043377	-0.311781	-1.793043
H	-7.441232	-0.850810	-0.173081
H	-8.377678	0.445173	-0.920242
H	0.956668	-0.822544	-1.692240
H	2.119746	-2.719423	1.964373
H	2.932658	0.641271	-1.563862
H	4.107040	-1.244659	2.094974
H	1.688099	4.074635	1.114725
H	0.749375	4.307281	-0.377143
H	1.687832	2.818923	-0.139746

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	1.333835
F2	C31	1.332514
F3	C31	1.321018
O4	C14	1.376620
O4	C26	1.341671
O5	C18	1.366390
O5	C23	1.364667
O6	C30	1.422306
O6	C26	1.318291
O7	C31	1.341138
O7	C29	1.385726
O8	C26	1.193514
N9	C11	1.349403
N9	C13	1.302021
C10	C15	1.406617
C10	C11	1.407586
C10	C14	1.410969
C11	C17	1.411351
C12	C14	1.364509
C12	C13	1.431284
C12	C20	1.497599
C13	C19	1.505790
C15	C18	1.367536
C15	H32	1.081085
C16	C18	1.417834
C16	C21	1.497762
C16	C17	1.369387
C17	H33	1.082600
C19	C22	1.518209
C19	H35	1.095445
C19	H34	1.095608
C20	H37	1.086712
C20	H36	1.090830
C20	H38	1.091762
C21	H39	1.088394
C21	H41	1.090662
C21	H40	1.090617
C22	H44	1.089981
C22	H42	1.088423
C22	H43	1.088431
C23	C24	1.390620
C23	C25	1.385054
C24	C27	1.382537
C24	H45	1.081951
C25	C28	1.387483
C25	H46	1.081596
C27	H47	1.081705
C27	C29	1.385956
C28	H48	1.081345
C28	C29	1.382466
C30	H49	1.085978
C30	H51	1.090361
C30	H50	1.089860

Total SCF energy

	Value	Units
Total Energy	-1581.00205428	Eh
Nuclear Repulsion	3122.69798249	Eh
Electronic Energy	-4703.70003677	Eh
One Electron Energy	-8374.05450397	Eh
Two Electron Energy	3670.35446720	Eh
Potential Energy	-3155.84723329	Eh
Kinetic Energy	1574.84517902	Eh
Virial Ratio	2.00390951
Dispersion correction	-0.026063034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.25037	59.02604	-0.22433
y	1.25161	-0.80603	0.44558
z	-1.75523	2.12840	0.37317
μ [Debye]			1.58353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00205428	Eh
Final Single Point Energy	-1581.02811731
Nuclear Repulsion	3122.69798249	Eh
Dispersion correction	-0.026063034	Eh

Report data

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