Flometoquin_CONF297_gas

Title:	Flometoquin_CONF297_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348822
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_CONF297_gas
F	6.782489	-1.485719	-0.155903
F	7.329196	0.151146	1.133243
F	5.981720	-1.382719	1.826948
O	-1.868572	2.139480	0.143563
O	0.546926	-2.196612	-1.030379
O	-0.973191	3.803407	-0.850325
O	5.338089	0.137707	0.333935
O	-2.788384	2.862980	-1.788472
N	-4.525981	-0.979188	0.665186
C	-2.324009	-0.187149	0.057087
C	-3.259563	-1.219493	0.274760
C	-4.069116	1.381917	0.684073
C	-4.923733	0.249974	0.856356
C	-2.787497	1.124480	0.280870
C	-1.017945	-0.504382	-0.368903
C	-1.589185	-2.875855	-0.334693
C	-2.855535	-2.556456	0.071957
C	-0.674887	-1.814551	-0.558467
C	-6.369440	0.419852	1.235836
C	-4.540605	2.784208	0.926680
C	-1.158835	-4.294564	-0.548546
C	-7.224291	0.876116	0.054548
C	1.693184	-1.570274	-0.655380
C	2.691242	-1.466290	-1.614523
C	1.913199	-1.107016	0.636682
C	-1.962181	2.935624	-0.930393
C	3.918822	-0.918887	-1.281859
C	3.138983	-0.553455	0.965129
C	4.134738	-0.467489	0.007770
C	-0.893909	4.759554	-1.899920
C	6.335039	-0.642106	0.776445
H	-0.296479	0.282159	-0.547154
H	-3.588056	-3.332528	0.253877
H	-6.726732	-0.545627	1.592444
H	-6.477843	1.121563	2.066555
H	-4.885447	3.250008	0.002100
H	-5.365287	2.816193	1.634861
H	-3.746938	3.409961	1.334017
H	-1.970153	-4.980166	-0.311088
H	-0.860788	-4.473503	-1.582222
H	-0.305054	-4.555744	0.077921
H	-8.270117	0.969973	0.347239
H	-6.903329	1.841396	-0.337437
H	-7.167372	0.154461	-0.759862
H	2.505318	-1.824037	-2.618237
H	1.139842	-1.180323	1.389617
H	4.694888	-0.829324	-2.029691
H	3.314551	-0.185067	1.966702
H	-0.020898	5.366981	-1.680165
H	-1.780010	5.393735	-1.930952
H	-0.769524	4.280615	-2.870944

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	1.334604
F2	C31	1.320947
F3	C31	1.333004
O4	C14	1.376046
O4	C26	1.340145
O5	C18	1.364367
O5	C23	1.358982
O6	C30	1.422024
O6	C26	1.318165
O7	C29	1.385893
O7	C31	1.340833
O8	C26	1.193394
N9	C13	1.305983
N9	C11	1.346846
C10	C11	1.410098
C10	C14	1.408996
C10	C15	1.409932
C11	C17	1.411325
C12	C14	1.367989
C12	C20	1.499193
C12	C13	1.428757
C13	C19	1.504305
C15	H32	1.082097
C15	C18	1.367540
C16	C21	1.497888
C16	C17	1.367853
C16	C18	1.418584
C17	H33	1.082575
C19	H34	1.089485
C19	C22	1.527871
C19	H35	1.092815
C20	H38	1.089678
C20	H37	1.087494
C20	H36	1.091208
C21	H41	1.090696
C21	H40	1.090567
C21	H39	1.088427
C22	H42	1.090059
C22	H44	1.089628
C22	H43	1.090153
C23	C24	1.388124
C23	C25	1.390122
C24	H45	1.081662
C24	C27	1.384654
C25	H46	1.081835
C25	C28	1.384505
C27	H47	1.081459
C27	C29	1.383301
C28	C29	1.383999
C28	H48	1.081519
C30	H51	1.089836
C30	H49	1.086006
C30	H50	1.090103

Total SCF energy

	Value	Units
Total Energy	-1581.00134020	Eh
Nuclear Repulsion	3037.60909970	Eh
Electronic Energy	-4618.61043990	Eh
One Electron Energy	-8203.94207033	Eh
Two Electron Energy	3585.33163043	Eh
Potential Energy	-3155.84192034	Eh
Kinetic Energy	1574.84058014	Eh
Virial Ratio	2.00391199
Dispersion correction	-0.024446751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.64034	63.17199	-0.46835
y	9.83173	-9.01033	0.82140
z	-6.06866	5.89412	-0.17453
μ [Debye]			2.44397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.0013402	Eh
Final Single Point Energy	-1581.02578695
Nuclear Repulsion	3037.6090997	Eh
Dispersion correction	-0.024446751	Eh

Report data

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