Flometoquin_CONF181_gas

Title:	Flometoquin_CONF181_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348840
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_CONF181_gas
F	7.240606	0.301491	1.158466
F	5.845518	-0.957310	2.210157
F	6.546065	-1.531283	0.266908
O	-1.748525	2.210554	-0.061245
O	0.494105	-2.304591	-0.805464
O	-0.729215	3.766024	-1.113640
O	5.211245	0.239174	0.445882
O	-2.586212	2.900339	-2.042127
N	-4.615917	-0.725585	0.432573
C	-2.336859	-0.088824	-0.061920
C	-3.343307	-1.055589	0.132838
C	-4.008818	1.600326	0.422216
C	-4.942387	0.527603	0.570732
C	-2.730528	1.257726	0.086451
C	-1.026214	-0.495895	-0.380628
C	-1.733878	-2.827529	-0.290422
C	-3.006535	-2.419496	0.004130
C	-0.742618	-1.830605	-0.478548
C	-6.379561	0.840738	0.896323
C	-4.436322	3.023491	0.608308
C	-1.375139	-4.276354	-0.418083
C	-7.302287	-0.364700	0.891481
C	1.625687	-1.630240	-0.464616
C	1.809560	-1.064326	0.791716
C	2.639176	-1.577105	-1.410155
C	-1.770921	2.960232	-1.172930
C	3.011834	-0.450625	1.098292
C	3.845684	-0.973420	-1.098010
C	4.023433	-0.413195	0.154067
C	-0.568482	4.657229	-2.210471
C	6.189702	-0.484461	1.011326
H	-0.252072	0.243625	-0.535536
H	-3.795176	-3.145192	0.157108
H	-6.421664	1.331550	1.875275
H	-6.745969	1.590654	0.187988
H	-4.924329	3.406505	-0.290075
H	-5.143817	3.120324	1.430330
H	-3.597602	3.679058	0.834394
H	-2.241503	-4.904476	-0.219204
H	-1.012319	-4.514086	-1.418806
H	-0.587347	-4.560120	0.280789
H	-6.995941	-1.105640	1.627022
H	-8.321278	-0.054641	1.122745
H	-7.309140	-0.856156	-0.079844
H	1.022204	-1.099491	1.532695
H	2.483072	-2.017724	-2.385472
H	3.154980	0.000531	2.070586
H	4.636410	-0.924960	-1.834221
H	-0.436372	4.118614	-3.148677
H	0.326274	5.233290	-1.993869
H	-1.420420	5.330077	-2.307832

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	1.320519
F2	C31	1.333883
F3	C31	1.333038
O4	C26	1.341030
O4	C14	1.376236
O5	C23	1.360663
O5	C18	1.364192
O6	C30	1.422364
O6	C26	1.318320
O7	C29	1.386232
O7	C31	1.341921
O8	C26	1.193227
N9	C13	1.302364
N9	C11	1.348436
C10	C11	1.409079
C10	C14	1.410740
C10	C15	1.408926
C11	C17	1.410753
C12	C20	1.497594
C12	C14	1.365334
C12	C13	1.429805
C13	C19	1.506497
C15	H32	1.081750
C15	C18	1.368015
C16	C21	1.498027
C16	C17	1.368542
C16	C18	1.418395
C17	H33	1.082586
C19	H35	1.094700
C19	H34	1.095909
C19	C22	1.518067
C20	H38	1.088271
C20	H37	1.088874
C20	H36	1.091761
C21	H41	1.090670
C21	H40	1.090688
C21	H39	1.088429
C22	H42	1.088054
C22	H43	1.089937
C22	H44	1.088599
C23	C24	1.390122
C23	C25	1.387093
C24	H45	1.081765
C24	C27	1.384226
C25	H46	1.081553
C25	C28	1.384750
C27	C29	1.384303
C27	H47	1.081383
C28	H48	1.081482
C28	C29	1.383164
C30	H49	1.089858
C30	H50	1.085979
C30	H51	1.089955

Total SCF energy

	Value	Units
Total Energy	-1581.00259586	Eh
Nuclear Repulsion	3042.48338436	Eh
Electronic Energy	-4623.48598022	Eh
One Electron Energy	-8213.79852778	Eh
Two Electron Energy	3590.31254756	Eh
Potential Energy	-3155.85111555	Eh
Kinetic Energy	1574.84851969	Eh
Virial Ratio	2.00390773
Dispersion correction	-0.024088011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.83369	62.50169	-0.33200
y	6.65322	-5.88861	0.76461
z	-6.28373	6.08787	-0.19586
μ [Debye]			2.17649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00259586	Eh
Final Single Point Energy	-1581.02668387
Nuclear Repulsion	3042.48338436	Eh
Dispersion correction	-0.024088011	Eh

Report data

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