Flometoquin_CONF340_gas

Title:	Flometoquin_CONF340_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348818
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_CONF340_gas
F	7.110209	-0.838158	-2.146815
F	6.385263	-2.390545	-0.842343
F	5.186482	-1.746295	-2.496150
O	-2.915967	2.112353	1.835926
O	0.680345	-1.404059	1.630231
O	-2.127698	3.954690	2.572655
O	5.508980	-0.345645	-0.796986
O	-2.346369	3.712167	0.346387
N	-4.040051	-0.609977	-1.063295
C	-2.460612	0.134245	0.606207
C	-2.893234	-0.780152	-0.374919
C	-4.478343	1.406677	0.171578
C	-4.795282	0.421473	-0.815881
C	-3.303304	1.239739	0.846317
C	-1.239940	-0.091786	1.271854
C	-0.912500	-2.141640	-0.009385
C	-2.099129	-1.911918	-0.654015
C	-0.497692	-1.193935	0.959700
C	-6.056697	0.562863	-1.626523
C	-5.390223	2.567082	0.426231
C	-0.080114	-3.352763	-0.301205
C	-6.225214	-0.487944	-2.709739
C	1.842725	-1.102182	0.995138
C	1.900035	-0.421453	-0.215339
C	3.015936	-1.506246	1.623211
C	-2.447586	3.313312	1.466573
C	3.128760	-0.183601	-0.810330
C	4.240321	-1.256445	1.031311
C	4.288155	-0.609604	-0.192737
C	-1.610388	5.269342	2.407054
C	6.031067	-1.319509	-1.556794
H	-0.883968	0.591091	2.031661
H	-2.462484	-2.603705	-1.403401
H	-6.917759	0.532697	-0.949626
H	-6.079996	1.563186	-2.070972
H	-5.218714	3.366678	-0.297022
H	-6.436094	2.275143	0.347941
H	-5.252809	2.985826	1.421364
H	0.870546	-3.090744	-0.769128
H	0.152654	-3.907388	0.608104
H	-0.605335	-4.023643	-0.978301
H	-6.255187	-1.491824	-2.290947
H	-7.154064	-0.316837	-3.253694
H	-5.403533	-0.459539	-3.423277
H	0.999673	-0.078228	-0.706444
H	2.962531	-2.020653	2.573296
H	3.177774	0.342328	-1.754235
H	5.152174	-1.564289	1.524412
H	-1.416259	5.637558	3.410107
H	-2.328362	5.923066	1.912078
H	-0.683023	5.265911	1.834652

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	1.320746
F2	C31	1.335295
F3	C31	1.333364
O4	C14	1.375068
O4	C26	1.340934
O5	C23	1.358529
O5	C18	1.371691
O6	C30	1.422443
O6	C26	1.317995
O7	C29	1.387518
O7	C31	1.341005
O8	C26	1.193376
N9	C11	1.348336
N9	C13	1.302105
C10	C14	1.410638
C10	C11	1.409217
C10	C15	1.408622
C11	C17	1.410458
C12	C14	1.365232
C12	C20	1.497636
C12	C13	1.430438
C13	C19	1.506087
C15	H32	1.081824
C15	C18	1.364956
C16	C21	1.498280
C16	C18	1.417511
C16	C17	1.369821
C17	H33	1.082671
C19	C22	1.518536
C19	H34	1.095686
C19	H35	1.094862
C20	H38	1.088356
C20	H36	1.091725
C20	H37	1.088671
C21	H39	1.091495
C21	H41	1.088300
C21	H40	1.090244
C22	H43	1.089921
C22	H42	1.088145
C22	H44	1.088624
C23	C24	1.389939
C23	C25	1.390743
C24	C27	1.385768
C24	H45	1.081499
C25	C28	1.382702
C25	H46	1.081725
C27	C29	1.380977
C27	H47	1.081647
C28	C29	1.385274
C28	H48	1.081384
C30	H49	1.085995
C30	H50	1.089882
C30	H51	1.089799

Total SCF energy

	Value	Units
Total Energy	-1581.00249598	Eh
Nuclear Repulsion	3035.63762959	Eh
Electronic Energy	-4616.64012557	Eh
One Electron Energy	-8200.05077191	Eh
Two Electron Energy	3583.41064634	Eh
Potential Energy	-3155.86192966	Eh
Kinetic Energy	1574.85943368	Eh
Virial Ratio	2.00390071
Dispersion correction	-0.024785587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.21273	57.21794	-0.99479
y	12.47047	-11.59758	0.87290
z	3.11767	-2.34191	0.77576
μ [Debye]			3.89929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00249598	Eh
Final Single Point Energy	-1581.02728157
Nuclear Repulsion	3035.63762959	Eh
Dispersion correction	-0.024785587	Eh

Report data

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