Flometoquin_CONF409_water

Title:	Flometoquin_CONF409_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348736
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_CONF409_water
F	6.702299	-0.037430	-0.361807
F	7.352539	-0.871750	-2.239361
F	5.665797	0.467386	-2.168252
O	-2.290188	2.652251	0.518735
O	0.812846	-1.242862	1.455195
O	-3.158545	2.208788	2.493508
O	5.520394	-1.619187	-1.394749
O	-1.849918	4.012596	2.193989
N	-4.066187	-0.747858	-1.034895
C	-2.232047	0.288908	0.152768
C	-2.868380	-0.833971	-0.414932
C	-4.137366	1.614076	-0.566015
C	-4.674584	0.406730	-1.111610
C	-2.921928	1.515203	0.048971
C	-0.972289	0.135170	0.766760
C	-1.018483	-2.254794	0.273364
C	-2.237095	-2.092871	-0.332776
C	-0.399235	-1.102483	0.817043
C	-6.021337	0.411852	-1.775133
C	-4.881900	2.906763	-0.692329
C	-0.364063	-3.596528	0.374314
C	-7.141592	0.152278	-0.768903
C	1.946745	-1.311590	0.697301
C	1.972253	-1.046033	-0.665988
C	3.112700	-1.666263	1.367270
C	-2.405375	3.024585	1.799515
C	3.171594	-1.134561	-1.357688
C	4.309019	-1.745782	0.676419
C	4.326575	-1.478456	-0.682466
C	-3.331559	2.505033	3.885989
C	6.287786	-0.527564	-1.532095
H	-0.444061	0.979035	1.192251
H	-2.744895	-2.947853	-0.761758
H	-6.198226	1.357944	-2.287787
H	-6.032889	-0.369144	-2.535859
H	-4.413972	3.720302	-0.143914
H	-4.949095	3.214907	-1.737069
H	-5.902375	2.810198	-0.321322
H	0.568408	-3.637489	-0.192442
H	-0.124344	-3.850574	1.407741
H	-1.020341	-4.371749	-0.017853
H	-8.110953	0.151376	-1.267257
H	-7.014204	-0.816172	-0.285000
H	-7.170728	0.913588	0.011596
H	1.076498	-0.769319	-1.205524
H	3.083653	-1.879852	2.427830
H	3.189212	-0.945550	-2.422724
H	5.213392	-2.034547	1.195612
H	-3.839288	3.459012	4.020748
H	-2.374213	2.514258	4.404891
H	-3.950089	1.705042	4.280246

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	1.334776
F2	C31	1.323778
F3	C31	1.334725
O4	C14	1.382987
O4	C26	1.338767
O5	C18	1.376984
O5	C23	1.365596
O6	C26	1.309357
O6	C30	1.434119
O7	C29	1.397267
O7	C31	1.341415
O8	C26	1.200128
N9	C13	1.307328
N9	C11	1.351485
C10	C15	1.409827
C10	C14	1.410854
C10	C11	1.409986
C11	C17	1.410709
C12	C14	1.365750
C12	C20	1.497106
C12	C13	1.429672
C13	C19	1.501344
C15	H32	1.082671
C15	C18	1.364809
C16	C21	1.496231
C16	C18	1.416642
C16	C17	1.370635
C17	H33	1.082996
C19	C22	1.528021
C19	H34	1.090502
C19	H35	1.090317
C20	H36	1.086996
C20	H37	1.091306
C20	H38	1.090110
C21	H39	1.091967
C21	H41	1.088790
C21	H40	1.090860
C22	H44	1.090697
C22	H43	1.090085
C22	H42	1.089963
C23	C25	1.390720
C23	C24	1.389147
C24	C27	1.387337
C24	H45	1.081687
C25	C28	1.383755
C25	H46	1.082244
C27	H47	1.081821
C27	C29	1.381365
C28	H48	1.082052
C28	C29	1.385041
C30	H50	1.088970
C30	H49	1.089048
C30	H51	1.085359

Solvation input


CPCM Dielectric	-0.03552274Eh
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	-1581.00966751	Eh
Nuclear Repulsion	3038.84468585	Eh
Electronic Energy	-4619.85435336	Eh
One Electron Energy	-8206.62782630	Eh
Two Electron Energy	3586.77347294	Eh
Potential Energy	-3155.75000752	Eh
Kinetic Energy	1574.74034000	Eh
Virial Ratio	2.00398118
Dispersion correction	-0.025321539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.47732	64.15117	-2.32615
y	-0.49229	-0.21602	-0.70831
z	10.02677	-9.22771	0.79905
μ [Debye]			6.50579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00966751	Eh
Final Single Point Energy	-1581.03498905
CPCM Dielectric	-0.03552274	Eh
Nuclear Repulsion	3038.84468585	Eh
Dispersion correction	-0.025321539	Eh

Report data

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