Flometoquin_CONF345_gas

Title:	Flometoquin_CONF345_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348817
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_CONF345_gas
F	7.492642	-2.097346	1.491384
F	6.704497	-0.525456	0.242240
F	5.976963	-0.768791	2.243315
O	-2.409724	2.807333	-0.079662
O	0.819108	-0.702642	-1.678373
O	-2.159924	4.600153	-1.217061
O	5.494947	-2.326667	0.728798
O	-3.855764	3.229117	-1.764054
N	-4.111271	-0.869548	0.743759
C	-2.276386	0.438108	-0.132887
C	-2.892188	-0.792713	0.170946
C	-4.223620	1.531628	0.812497
C	-4.749426	0.222985	1.051899
C	-3.005533	1.599501	0.199767
C	-1.001258	0.444449	-0.732711
C	-0.989374	-1.994889	-0.753255
C	-2.222582	-1.990259	-0.155953
C	-0.388503	-0.739687	-1.029665
C	-6.112387	0.077339	1.677143
C	-4.997964	2.753668	1.199325
C	-0.308958	-3.276018	-1.130001
C	-6.622668	-1.350923	1.748432
C	1.947860	-1.069766	-1.018727
C	3.057916	-1.350401	-1.808381
C	2.034054	-1.170463	0.363801
C	-2.909096	3.522343	-1.099675
C	4.247205	-1.734694	-1.219396
C	3.227346	-1.567905	0.950905
C	4.323739	-1.850161	0.158815
C	-2.535543	5.511455	-2.242942
C	6.395664	-1.435349	1.165468
H	-0.500265	1.374410	-0.965779
H	-2.728231	-2.920730	0.069899
H	-6.087484	0.509504	2.683791
H	-6.822459	0.697178	1.120315
H	-5.754435	2.993404	0.449722
H	-5.512099	2.611435	2.148484
H	-4.357732	3.626187	1.314156
H	0.019616	-3.264829	-2.169842
H	0.573602	-3.466322	-0.516840
H	-0.985980	-4.118725	-1.002435
H	-5.966236	-1.981275	2.344894
H	-7.615224	-1.369509	2.198238
H	-6.689957	-1.798740	0.758371
H	2.980242	-1.268862	-2.884292
H	1.180301	-0.948191	0.990286
H	5.106808	-1.967873	-1.832985
H	3.288493	-1.669986	2.025747
H	-2.493977	5.046138	-3.227587
H	-1.815738	6.323209	-2.194248
H	-3.539152	5.904656	-2.081207

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	1.322052
F2	C31	1.332529
F3	C31	1.334678
O4	C14	1.375473
O4	C26	1.342028
O5	C23	1.357937
O5	C18	1.371320
O6	C30	1.422671
O6	C26	1.317844
O7	C31	1.340306
O7	C29	1.386963
O8	C26	1.193131
N9	C13	1.302237
N9	C11	1.349141
C10	C11	1.409414
C10	C14	1.411080
C10	C15	1.409177
C11	C17	1.410444
C12	C14	1.365204
C12	C20	1.497540
C12	C13	1.430501
C13	C19	1.506587
C15	H32	1.081731
C15	C18	1.365953
C16	C21	1.498731
C16	C18	1.418795
C16	C17	1.370253
C17	H33	1.082805
C19	H35	1.094742
C19	H34	1.095777
C19	C22	1.518355
C20	H38	1.088289
C20	H36	1.091616
C20	H37	1.088792
C21	H40	1.091373
C21	H39	1.090576
C21	H41	1.088479
C22	H43	1.089880
C22	H42	1.088124
C22	H44	1.088710
C23	C24	1.390875
C23	C25	1.388868
C24	H45	1.081788
C24	C27	1.381663
C25	H46	1.082027
C25	C28	1.388019
C27	H47	1.081564
C27	C29	1.385155
C28	C29	1.381721
C28	H48	1.081409
C30	H49	1.089850
C30	H51	1.089952
C30	H50	1.086018

Total SCF energy

	Value	Units
Total Energy	-1581.00225229	Eh
Nuclear Repulsion	3006.17148140	Eh
Electronic Energy	-4587.17373369	Eh
One Electron Energy	-8141.14089418	Eh
Two Electron Energy	3553.96716049	Eh
Potential Energy	-3155.83561744	Eh
Kinetic Energy	1574.83336516	Eh
Virial Ratio	2.00391717
Dispersion correction	-0.024616281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.64686	62.75112	-0.89574
y	7.34141	-6.44710	0.89430
z	-4.43105	4.17095	-0.26010
μ [Debye]			3.28451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00225229	Eh
Final Single Point Energy	-1581.02686857
Nuclear Repulsion	3006.1714814	Eh
Dispersion correction	-0.024616281	Eh

Report data

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