Flometoquin_CONF153_gas

Title:	Flometoquin_CONF153_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348848
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_CONF153_gas
F	5.262710	-1.311955	-2.762428
F	7.178782	-0.698130	-1.996999
F	6.158052	-2.393438	-1.142866
O	-2.775232	2.143403	1.678663
O	0.607481	-1.592007	1.521642
O	-1.701673	3.939543	2.112490
O	5.445954	-0.317250	-0.780363
O	-2.156427	3.470258	-0.040606
N	-4.276657	-0.760911	-0.851504
C	-2.520076	0.040936	0.600999
C	-3.071199	-0.922854	-0.267466
C	-4.519472	1.365527	0.246361
C	-4.971901	0.313643	-0.612113
C	-3.292779	1.200506	0.820367
C	-1.262114	-0.194455	1.189240
C	-1.109558	-2.329694	0.021425
C	-2.338873	-2.097667	-0.538061
C	-0.590710	-1.347746	0.900592
C	-6.312492	0.437241	-1.287276
C	-5.350581	2.591021	0.468883
C	-0.335772	-3.581589	-0.257400
C	-6.656242	-0.709684	-2.220779
C	1.763320	-1.260087	0.891524
C	2.940133	-1.615285	1.543835
C	1.817154	-0.595253	-0.327201
C	-2.200095	3.222145	1.125907
C	4.163685	-1.315267	0.976540
C	3.048588	-0.296173	-0.892830
C	4.212232	-0.659693	-0.243031
C	-1.049790	5.147556	1.738150
C	5.994182	-1.172674	-1.654574
H	-0.828152	0.515774	1.880689
H	-2.785376	-2.821100	-1.208402
H	-7.086315	0.525360	-0.516559
H	-6.347776	1.386269	-1.832423
H	-6.405581	2.342134	0.574482
H	-5.059232	3.128481	1.368769
H	-5.261882	3.280792	-0.372927
H	0.612640	-3.370826	-0.754846
H	-0.102477	-4.119757	0.661776
H	-0.904274	-4.249286	-0.901853
H	-6.674210	-1.661540	-1.693494
H	-7.638722	-0.547217	-2.663814
H	-5.930655	-0.799851	-3.027147
H	2.888398	-2.126039	2.495992
H	0.912621	-0.299034	-0.841160
H	5.078946	-1.581696	1.487602
H	3.090562	0.233663	-1.834646
H	-0.196334	4.957516	1.087583
H	-0.706502	5.597013	2.665153
H	-1.732591	5.830911	1.233243

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	1.334837
F2	C31	1.321259
F3	C31	1.333778
O4	C14	1.376075
O4	C26	1.341643
O5	C23	1.357639
O5	C18	1.371506
O6	C26	1.317737
O6	C30	1.422806
O7	C31	1.340354
O7	C29	1.388547
O8	C26	1.193407
N9	C13	1.302052
N9	C11	1.349242
C10	C15	1.408512
C10	C11	1.409560
C10	C14	1.410601
C11	C17	1.410570
C12	C14	1.364365
C12	C20	1.497362
C12	C13	1.431129
C13	C19	1.506090
C15	H32	1.082058
C15	C18	1.365350
C16	C18	1.416460
C16	C21	1.497908
C16	C17	1.370429
C17	H33	1.082625
C19	H34	1.095706
C19	C22	1.518232
C19	H35	1.095027
C20	H38	1.091923
C20	H36	1.089092
C20	H37	1.087907
C21	H39	1.091494
C21	H40	1.090383
C21	H41	1.088271
C22	H43	1.089928
C22	H42	1.088293
C22	H44	1.088502
C23	C25	1.389314
C23	C24	1.391605
C24	C27	1.381635
C24	H45	1.081734
C25	C28	1.387737
C25	H46	1.081702
C27	H47	1.081606
C27	C29	1.385456
C28	H48	1.081437
C28	C29	1.381468
C30	H50	1.085906
C30	H49	1.089835
C30	H51	1.090010

Total SCF energy

	Value	Units
Total Energy	-1581.00308621	Eh
Nuclear Repulsion	3037.35525071	Eh
Electronic Energy	-4618.35833691	Eh
One Electron Energy	-8203.49057340	Eh
Two Electron Energy	3585.13223648	Eh
Potential Energy	-3155.84267489	Eh
Kinetic Energy	1574.83958868	Eh
Virial Ratio	2.00391373
Dispersion correction	-0.024656056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.77279	57.85966	-0.91313
y	10.43699	-9.57978	0.85722
z	4.49598	-3.77349	0.72249
μ [Debye]			3.67518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00308621	Eh
Final Single Point Energy	-1581.02774226
Nuclear Repulsion	3037.35525071	Eh
Dispersion correction	-0.024656056	Eh

Report data

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