Flometoquin_CONF400_water

Title:	Flometoquin_CONF400_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348741
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_CONF400_water
F	5.138310	-3.295038	1.614303
F	6.246294	-2.858409	-0.161774
F	7.149393	-2.533543	1.766983
O	-2.797375	2.812670	0.363502
O	1.029401	0.171380	-1.610168
O	-2.402993	4.731724	-0.488242
O	5.610232	-1.169632	1.144808
O	-3.354044	3.162014	-1.792195
N	-3.998537	-1.143345	0.193350
C	-2.309566	0.541362	-0.198508
C	-2.766908	-0.790944	-0.239413
C	-4.472077	1.160099	0.718884
C	-4.808363	-0.229147	0.659232
C	-3.222682	1.500490	0.288021
C	-1.005259	0.841261	-0.638968
C	-0.655023	-1.504776	-1.214600
C	-1.917099	-1.789528	-0.760102
C	-0.217578	-0.158887	-1.131228
C	-6.134325	-0.702508	1.179612
C	-5.464487	2.170287	1.203524
C	0.228218	-2.569159	-1.786970
C	-6.077391	-0.984273	2.680410
C	2.127249	-0.175224	-0.875947
C	3.350652	-0.104692	-1.531234
C	2.061257	-0.560833	0.456226
C	-2.895348	3.547995	-0.751941
C	4.511745	-0.441535	-0.859872
C	3.226314	-0.907584	1.124424
C	4.436037	-0.851830	0.459886
C	-2.378778	5.676516	-1.563931
C	6.019326	-2.445602	1.084913
H	-0.609238	1.847620	-0.591453
H	-2.289980	-2.805275	-0.804582
H	-6.915108	0.030213	0.971959
H	-6.406769	-1.616348	0.651684
H	-6.325862	2.215649	0.535396
H	-5.841156	1.913582	2.193522
H	-5.045447	3.171175	1.265572
H	0.668708	-2.264154	-2.736054
H	1.050753	-2.815816	-1.113437
H	-0.338645	-3.482271	-1.958299
H	-5.350304	-1.764959	2.903856
H	-5.799312	-0.097703	3.251340
H	-7.048955	-1.319500	3.042772
H	3.393528	0.209266	-2.565393
H	1.119825	-0.599343	0.987554
H	5.465706	-0.379117	-1.365902
H	3.179441	-1.205582	2.163170
H	-3.382352	5.881131	-1.932785
H	-1.748515	5.323564	-2.378693
H	-1.954826	6.584303	-1.147049

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	1.333411
F2	C31	1.332724
F3	C31	1.322877
O4	C14	1.381448
O4	C26	1.339595
O5	C23	1.365461
O5	C18	1.376015
O6	C30	1.431896
O6	C26	1.308879
O7	C29	1.396012
O7	C31	1.341285
O8	C26	1.200630
N9	C11	1.352176
N9	C13	1.307143
C10	C11	1.409210
C10	C14	1.410822
C10	C15	1.408957
C11	C17	1.410837
C12	C14	1.364733
C12	C20	1.496741
C12	C13	1.430612
C13	C19	1.501013
C15	H32	1.082520
C15	C18	1.364939
C16	C17	1.371309
C16	C21	1.496874
C16	C18	1.417648
C17	H33	1.082941
C19	H34	1.090698
C19	C22	1.528080
C19	H35	1.089971
C20	H38	1.086840
C20	H36	1.091064
C20	H37	1.089896
C21	H39	1.089872
C21	H41	1.088329
C21	H40	1.091352
C22	H43	1.090548
C22	H42	1.089979
C22	H44	1.089780
C23	C25	1.388429
C23	C24	1.389637
C24	H45	1.081616
C24	C27	1.382869
C25	H46	1.081705
C25	C28	1.387113
C27	C29	1.384137
C27	H47	1.081667
C28	C29	1.381358
C28	H48	1.081662
C30	H51	1.085174
C30	H49	1.088614
C30	H50	1.088873

Solvation input


CPCM Dielectric	-0.03423384Eh
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	-1581.01159522	Eh
Nuclear Repulsion	3027.02874085	Eh
Electronic Energy	-4608.04033607	Eh
One Electron Energy	-8183.63630732	Eh
Two Electron Energy	3575.59597125	Eh
Potential Energy	-3155.80018183	Eh
Kinetic Energy	1574.78858661	Eh
Virial Ratio	2.00395165
Dispersion correction	-0.025005573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.68337	57.70629	-0.97708
y	16.54655	-14.93639	1.61017
z	-1.97800	2.25156	0.27355
μ [Debye]			4.83753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01159522	Eh
Final Single Point Energy	-1581.03660079
CPCM Dielectric	-0.03423384	Eh
Nuclear Repulsion	3027.02874085	Eh
Dispersion correction	-0.025005573	Eh

Report data

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