Flometoquin_CONF15_gas

Title:	Flometoquin_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348850
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_CONF15_gas
F	6.683947	1.400617	0.009138
F	5.790927	0.049860	1.431479
F	6.426066	-0.681049	-0.481290
O	-1.808093	1.907594	-1.033921
O	0.348982	-2.668904	-0.283824
O	-0.025492	3.070869	-0.851763
O	4.691055	0.708885	-0.385652
O	-0.899931	2.174317	1.017753
N	-4.732805	-0.673383	0.344574
C	-2.440029	-0.284420	-0.311267
C	-3.472422	-1.117972	0.158451
C	-4.052400	1.523596	-0.360167
C	-5.019048	0.572369	0.096598
C	-2.781736	1.063758	-0.549449
C	-1.149113	-0.811024	-0.498483
C	-1.908913	-2.976630	0.315933
C	-3.172101	-2.465571	0.451449
C	-0.892363	-2.111278	-0.161633
C	-6.439412	1.021303	0.316044
C	-4.439316	2.951205	-0.594618
C	-1.590990	-4.400536	0.654347
C	-7.367994	-0.057188	0.844387
C	1.437998	-1.846843	-0.273953
C	1.671151	-0.978100	0.786238
C	2.320226	-1.904966	-1.340223
C	-0.901635	2.370347	-0.159553
C	2.778853	-0.150745	0.763688
C	3.436411	-1.081386	-1.358844
C	3.647469	-0.200043	-0.314992
C	1.072825	3.599985	-0.119108
C	5.875979	0.363531	0.138495
H	-0.363409	-0.192974	-0.910044
H	-3.980175	-3.090755	0.809576
H	-6.438243	1.876081	1.000921
H	-6.832950	1.418154	-0.626393
H	-3.630919	3.533645	-1.028237
H	-5.291476	3.023501	-1.271478
H	-4.733336	3.435100	0.338851
H	-1.208221	-4.945499	-0.209342
H	-0.831914	-4.467987	1.434583
H	-2.481085	-4.917457	1.008247
H	-8.370743	0.348230	0.979174
H	-7.431075	-0.900686	0.159511
H	-7.025259	-0.443650	1.802488
H	0.979501	-0.929641	1.616806
H	2.129125	-2.585732	-2.158699
H	2.954038	0.540680	1.576813
H	4.116650	-1.105649	-2.199084
H	1.692129	2.803640	0.294801
H	0.743719	4.251528	0.689968
H	1.656422	4.172711	-0.833722

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	1.321020
F2	C31	1.333203
F3	C31	1.333370
O4	C26	1.341762
O4	C14	1.376500
O5	C18	1.366314
O5	C23	1.364492
O6	C26	1.318147
O6	C30	1.422339
O7	C31	1.340912
O7	C29	1.385718
O8	C26	1.193516
N9	C11	1.349395
N9	C13	1.302047
C10	C11	1.407579
C10	C15	1.406707
C10	C14	1.411056
C11	C17	1.411405
C12	C13	1.431040
C12	C20	1.497578
C12	C14	1.364502
C13	C19	1.505700
C15	H32	1.081064
C15	C18	1.367497
C16	C17	1.369376
C16	C21	1.497701
C16	C18	1.417842
C17	H33	1.082633
C19	C22	1.518076
C19	H34	1.095310
C19	H35	1.095696
C20	H36	1.086631
C20	H37	1.090662
C20	H38	1.091772
C21	H41	1.088449
C21	H39	1.090622
C21	H40	1.090649
C22	H42	1.089971
C22	H44	1.088475
C22	H43	1.088358
C23	C24	1.390352
C23	C25	1.385148
C24	H45	1.081929
C24	C27	1.382761
C25	C28	1.387263
C25	H46	1.081603
C27	H47	1.081633
C27	C29	1.385812
C28	C29	1.382367
C28	H48	1.081350
C30	H49	1.090424
C30	H51	1.085944
C30	H50	1.089689

Total SCF energy

	Value	Units
Total Energy	-1581.00207028	Eh
Nuclear Repulsion	3121.09497723	Eh
Electronic Energy	-4702.09704751	Eh
One Electron Energy	-8370.84067257	Eh
Two Electron Energy	3668.74362506	Eh
Potential Energy	-3155.84884074	Eh
Kinetic Energy	1574.84677047	Eh
Virial Ratio	2.00390851
Dispersion correction	-0.026016348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.26078	59.03850	-0.22229
y	0.81323	-0.35305	0.46018
z	2.04911	-2.39401	-0.34491
μ [Debye]			1.56716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00207028	Eh
Final Single Point Energy	-1581.02808663
Nuclear Repulsion	3121.09497723	Eh
Dispersion correction	-0.026016348	Eh

Report data

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