Flometoquin_CONF150_gas

Title:	Flometoquin_CONF150_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348849
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_CONF150_gas
F	7.007729	-0.240261	-2.058989
F	5.421694	0.981199	-1.258475
F	6.581218	-0.254493	0.052210
O	-2.655447	2.142546	1.651536
O	0.553989	-1.746637	1.476466
O	-1.468319	3.877688	2.036709
O	5.215420	-1.229991	-1.409181
O	-1.886861	3.332712	-0.105852
N	-4.349850	-0.733566	-0.786260
C	-2.529107	0.003092	0.621318
C	-3.149724	-0.951512	-0.209631
C	-4.448609	1.436096	0.246440
C	-4.973154	0.390500	-0.577660
C	-3.230777	1.210316	0.818942
C	-1.268948	-0.281126	1.183439
C	-1.263279	-2.457361	0.082540
C	-2.492415	-2.175872	-0.453541
C	-0.663852	-1.473254	0.907363
C	-6.305183	0.582518	-1.253878
C	-5.195290	2.720338	0.434002
C	-0.568507	-3.760439	-0.170700
C	-6.725554	-0.564625	-2.155534
C	1.673838	-1.578230	0.725754
C	1.684542	-0.927021	-0.501828
C	2.852656	-2.099841	1.248209
C	-1.985922	3.148476	1.069041
C	2.876738	-0.795955	-1.197623
C	4.039275	-1.965220	0.551543
C	4.044126	-1.313084	-0.670617
C	-0.705539	5.006686	1.626955
C	6.035491	-0.198509	-1.165195
H	-0.775277	0.426502	1.836332
H	-2.996094	-2.895311	-1.086680
H	-7.069954	0.743967	-0.486122
H	-6.278267	1.515994	-1.825725
H	-4.863363	3.264018	1.315850
H	-5.063162	3.376429	-0.428941
H	-6.264336	2.547608	0.549206
H	-0.290224	-4.253156	0.761244
H	-1.213120	-4.437108	-0.728481
H	0.347801	-3.626525	-0.748789
H	-6.810679	-1.497053	-1.600817
H	-7.693237	-0.347607	-2.607491
H	-6.005578	-0.728286	-2.955294
H	0.777662	-0.514284	-0.922748
H	2.832713	-2.611516	2.201037
H	2.887051	-0.299315	-2.158443
H	4.952368	-2.384298	0.951716
H	-1.307734	5.710260	1.052230
H	0.156888	4.710707	1.029835
H	-0.366861	5.482119	2.542686

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	1.321309
F2	C31	1.333101
F3	C31	1.335300
O4	C14	1.375962
O4	C26	1.341439
O5	C18	1.371770
O5	C23	1.358673
O6	C26	1.317590
O6	C30	1.422803
O7	C31	1.340150
O7	C29	1.387195
O8	C26	1.193369
N9	C13	1.302131
N9	C11	1.349186
C10	C15	1.408815
C10	C11	1.409578
C10	C14	1.410243
C11	C17	1.410888
C12	C14	1.364496
C12	C20	1.497327
C12	C13	1.430930
C13	C19	1.506135
C15	H32	1.081997
C15	C18	1.365111
C16	C21	1.498283
C16	C18	1.417079
C16	C17	1.370180
C17	H33	1.082659
C19	H34	1.095623
C19	C22	1.518431
C19	H35	1.095039
C20	H37	1.092055
C20	H38	1.089021
C20	H36	1.087851
C21	H39	1.090289
C21	H41	1.091669
C21	H40	1.088360
C22	H43	1.089850
C22	H42	1.088292
C22	H44	1.088470
C23	C25	1.390917
C23	C24	1.389657
C24	H45	1.081645
C24	C27	1.386593
C25	H46	1.081707
C25	C28	1.382581
C27	H47	1.081634
C27	C29	1.381287
C28	C29	1.385273
C28	H48	1.081436
C30	H51	1.085957
C30	H50	1.089925
C30	H49	1.089938

Total SCF energy

	Value	Units
Total Energy	-1581.00293084	Eh
Nuclear Repulsion	3045.11462427	Eh
Electronic Energy	-4626.11755511	Eh
One Electron Energy	-8219.00888682	Eh
Two Electron Energy	3592.89133171	Eh
Potential Energy	-3155.84880635	Eh
Kinetic Energy	1574.84587551	Eh
Virial Ratio	2.00390962
Dispersion correction	-0.024790978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.27805	58.38650	-0.89156
y	2.36124	-1.76131	0.59993
z	0.12024	0.41635	0.53659
μ [Debye]			3.05304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00293084	Eh
Final Single Point Energy	-1581.02772182
Nuclear Repulsion	3045.11462427	Eh
Dispersion correction	-0.024790978	Eh

Report data

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