Flometoquin_CONF291_water

Title:	Flometoquin_CONF291_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348770
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_CONF291_water
F	7.214218	0.346959	1.195329
F	5.880947	-1.162818	1.961295
F	6.655068	-1.336712	-0.026450
O	-1.877737	2.191859	0.162526
O	0.504793	-2.182658	-1.008149
O	-0.787198	3.649159	-0.953740
O	5.210194	0.301947	0.421764
O	-2.369833	2.454296	-2.022103
N	-4.570606	-0.907660	0.667680
C	-2.360550	-0.144653	0.046502
C	-3.310817	-1.165406	0.252714
C	-4.077167	1.449120	0.697495
C	-4.944000	0.326980	0.881428
C	-2.804183	1.173203	0.286743
C	-1.056353	-0.475181	-0.373128
C	-1.663827	-2.838053	-0.381606
C	-2.929284	-2.503849	0.022369
C	-0.728905	-1.788991	-0.569345
C	-6.370100	0.533878	1.303872
C	-4.558970	2.840702	0.967013
C	-1.263740	-4.259733	-0.621381
C	-7.296263	0.726264	0.104648
C	1.638842	-1.524723	-0.618284
C	2.632558	-1.367077	-1.573064
C	1.831593	-1.085877	0.686074
C	-1.733538	2.748427	-1.047376
C	3.837293	-0.777892	-1.222725
C	3.031154	-0.487104	1.032978
C	4.021523	-0.343987	0.076987
C	-0.444201	4.354426	-2.153154
C	6.215195	-0.459937	0.878188
H	-0.316724	0.299507	-0.529416
H	-3.666225	-3.281253	0.181857
H	-6.691490	-0.342069	1.867948
H	-6.455044	1.390290	1.973716
H	-3.809922	3.597435	0.748355
H	-5.441723	3.073297	0.370849
H	-4.840359	2.957513	2.014606
H	-0.957719	-4.424002	-1.655743
H	-0.426339	-4.556570	0.011857
H	-2.095260	-4.929700	-0.410960
H	-7.025576	1.604763	-0.482296
H	-7.266346	-0.139221	-0.557516
H	-8.326502	0.855284	0.436796
H	2.470291	-1.709149	-2.586725
H	1.062378	-1.208389	1.436910
H	4.610841	-0.642790	-1.966773
H	3.182631	-0.131096	2.043298
H	-0.081425	3.670642	-2.919298
H	0.351029	5.038090	-1.873719
H	-1.292894	4.921613	-2.532609

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	1.322765
F2	C31	1.333748
F3	C31	1.334388
O4	C26	1.339561
O4	C14	1.382531
O5	C18	1.367309
O5	C23	1.367823
O6	C30	1.433054
O6	C26	1.309826
O7	C29	1.396080
O7	C31	1.341200
O8	C26	1.200615
N9	C13	1.307458
N9	C11	1.351184
C10	C11	1.409776
C10	C14	1.411124
C10	C15	1.409350
C11	C17	1.410693
C12	C20	1.497089
C12	C14	1.365773
C12	C13	1.429835
C13	C19	1.501675
C15	H32	1.082413
C15	C18	1.368145
C16	C21	1.496241
C16	C17	1.369770
C16	C18	1.417694
C17	H33	1.082994
C19	H34	1.090301
C19	C22	1.527393
C19	H35	1.090572
C20	H37	1.090305
C20	H36	1.086982
C20	H38	1.090998
C21	H39	1.091118
C21	H40	1.091028
C21	H41	1.088374
C22	H44	1.090120
C22	H43	1.090147
C22	H42	1.090658
C23	C24	1.387058
C23	C25	1.389636
C24	H45	1.082059
C24	C27	1.386096
C25	H46	1.081876
C25	C28	1.384853
C27	H47	1.081775
C27	C29	1.382558
C28	C29	1.383919
C28	H48	1.081866
C30	H50	1.085298
C30	H49	1.089102
C30	H51	1.089021

Solvation input


CPCM Dielectric	-0.03456444Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1581.01173018	Eh
Nuclear Repulsion	3052.43147490	Eh
Electronic Energy	-4633.44320507	Eh
One Electron Energy	-8234.45327570	Eh
Two Electron Energy	3601.01007063	Eh
Potential Energy	-3155.76868500	Eh
Kinetic Energy	1574.75695482	Eh
Virial Ratio	2.00397190
Dispersion correction	-0.024446080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.66140	62.38565	-0.27575
y	7.96798	-6.73204	1.23594
z	-6.88316	6.86155	-0.02161
μ [Debye]			3.21923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01173018	Eh
Final Single Point Energy	-1581.03617625
CPCM Dielectric	-0.03456444	Eh
Nuclear Repulsion	3052.4314749	Eh
Dispersion correction	-0.024446080	Eh

Report data

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