Flometoquin_CONF276_gas

Title:	Flometoquin_CONF276_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348826
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_CONF276_gas
F	5.456887	-1.570266	-2.547714
F	7.323293	-0.704946	-1.905329
F	6.488503	-2.389606	-0.857713
O	-2.775751	2.005693	1.886181
O	0.664172	-1.643165	1.426053
O	-1.854956	3.794910	2.606540
O	5.586718	-0.361510	-0.684363
O	-2.223527	3.609393	0.395267
N	-4.134825	-0.589983	-1.029842
C	-2.444778	0.057051	0.570951
C	-2.951169	-0.806922	-0.420788
C	-4.453419	1.388762	0.300260
C	-4.854791	0.442380	-0.695234
C	-3.244466	1.172645	0.896594
C	-1.204109	-0.231511	1.172617
C	-0.989707	-2.228472	-0.210610
C	-2.197344	-1.940538	-0.790196
C	-0.511227	-1.342828	0.786384
C	-6.167948	0.629961	-1.408903
C	-5.316615	2.564078	0.642786
C	-0.202577	-3.445997	-0.587799
C	-6.452661	-0.403691	-2.484303
C	1.844263	-1.302909	0.848319
C	1.948115	-0.573436	-0.329708
C	2.993352	-1.719490	1.513026
C	-2.274110	3.192261	1.511924
C	3.202089	-0.280622	-0.845954
C	4.240240	-1.417942	0.999218
C	4.338290	-0.704989	-0.184728
C	-1.276949	5.082795	2.427305
C	6.195150	-1.247931	-1.484906
H	-0.801478	0.402528	1.951253
H	-2.612279	-2.588974	-1.551386
H	-6.975811	0.619407	-0.668927
H	-6.193783	1.635562	-1.841648
H	-5.094760	2.962089	1.631011
H	-5.181132	3.372241	-0.078653
H	-6.372179	2.297448	0.638569
H	-0.749155	-4.046982	-1.311905
H	0.760019	-3.188090	-1.032614
H	0.003541	-4.072250	0.280708
H	-5.688625	-0.393536	-3.259456
H	-6.482278	-1.410282	-2.071744
H	-7.415454	-0.198672	-2.952120
H	1.065789	-0.226728	-0.850900
H	2.902023	-2.277972	2.434894
H	3.287032	0.292240	-1.759558
H	5.131883	-1.729515	1.525804
H	-0.394784	5.040690	1.788831
H	-0.990709	5.417738	3.419824
H	-1.990325	5.785758	1.997414

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	1.333601
F2	C31	1.320718
F3	C31	1.335234
O4	C14	1.375843
O4	C26	1.341512
O5	C18	1.371474
O5	C23	1.357264
O6	C26	1.317976
O6	C30	1.422978
O7	C31	1.340448
O7	C29	1.387871
O8	C26	1.193097
N9	C11	1.348722
N9	C13	1.302339
C10	C15	1.408733
C10	C14	1.410707
C10	C11	1.409407
C11	C17	1.410603
C12	C14	1.365243
C12	C20	1.497932
C12	C13	1.430995
C13	C19	1.506284
C15	C18	1.365389
C15	H32	1.081846
C16	C18	1.416794
C16	C21	1.498070
C16	C17	1.370114
C17	H33	1.082613
C19	C22	1.518546
C19	H34	1.095590
C19	H35	1.095066
C20	H37	1.091768
C20	H38	1.088726
C20	H36	1.088219
C21	H41	1.090404
C21	H40	1.091315
C21	H39	1.088237
C22	H44	1.089888
C22	H43	1.088259
C22	H42	1.088447
C23	C24	1.389483
C23	C25	1.391323
C24	H45	1.081826
C24	C27	1.387336
C25	C28	1.381904
C25	H46	1.081704
C27	H47	1.081692
C27	C29	1.381398
C28	H48	1.081387
C28	C29	1.385512
C30	H51	1.089894
C30	H49	1.089788
C30	H50	1.085916

Total SCF energy

	Value	Units
Total Energy	-1581.00306648	Eh
Nuclear Repulsion	3028.82998024	Eh
Electronic Energy	-4609.83304672	Eh
One Electron Energy	-8186.43739752	Eh
Two Electron Energy	3576.60435080	Eh
Potential Energy	-3155.84323891	Eh
Kinetic Energy	1574.84017243	Eh
Virial Ratio	2.00391335
Dispersion correction	-0.024616233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.58862	58.61217	-0.97645
y	11.94420	-11.11788	0.82633
z	3.40198	-2.61944	0.78254
μ [Debye]			3.81154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00306648	Eh
Final Single Point Energy	-1581.02768271
Nuclear Repulsion	3028.82998024	Eh
Dispersion correction	-0.024616233	Eh

Report data

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