Flometoquin_CONF251_water

Title:	Flometoquin_CONF251_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348775
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_CONF251_water
F	6.880749	0.340450	1.443258
F	5.955644	0.495732	-0.495282
F	4.883092	1.126234	1.249128
O	-1.524805	2.001553	0.062321
O	0.434813	-2.551959	-1.112186
O	-0.417222	3.605903	-0.809191
O	5.304922	-1.044869	0.975645
O	-2.260439	2.881321	-1.879609
N	-4.584549	-0.773063	0.246166
C	-2.261612	-0.245510	-0.174297
C	-3.330437	-1.159987	-0.073572
C	-3.826811	1.501268	0.466291
C	-4.830741	0.485792	0.502890
C	-2.570957	1.101468	0.103933
C	-0.976098	-0.702668	-0.528396
C	-1.828116	-2.986205	-0.637817
C	-3.079053	-2.525919	-0.321282
C	-0.777292	-2.039546	-0.737681
C	-6.243415	0.832595	0.877024
C	-4.152941	2.927494	0.787527
C	-1.561524	-4.439256	-0.875473
C	-6.470973	0.755614	2.385831
C	1.603871	-2.110551	-0.562023
C	2.734747	-2.211207	-1.361325
C	1.702512	-1.654828	0.747079
C	-1.472209	2.847389	-0.974749
C	3.972654	-1.847256	-0.857505
C	2.938653	-1.275807	1.244563
C	4.058633	-1.374501	0.439427
C	-0.200674	4.630592	-1.787641
C	5.737811	0.210614	0.789869
H	-0.156123	-0.002923	-0.626279
H	-3.904678	-3.222060	-0.240223
H	-6.503711	1.827666	0.513705
H	-6.911783	0.130317	0.378240
H	-4.621701	3.426831	-0.062610
H	-4.846495	2.997238	1.623343
H	-3.270681	3.502181	1.062877
H	-1.190089	-4.624243	-1.884403
H	-0.814964	-4.829485	-0.182085
H	-2.472621	-5.020098	-0.744955
H	-5.821815	1.440866	2.932214
H	-7.501994	1.011630	2.629633
H	-6.279968	-0.250893	2.758197
H	2.649874	-2.581244	-2.374586
H	0.833899	-1.591188	1.388217
H	4.856046	-1.944492	-1.474207
H	3.023631	-0.927738	2.265369
H	-1.022663	5.344879	-1.791228
H	-0.071873	4.207090	-2.782483
H	0.713600	5.133123	-1.488128

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	1.322907
F2	C31	1.334300
F3	C31	1.334100
O4	C26	1.339298
O4	C14	1.380695
O5	C23	1.365363
O5	C18	1.368218
O6	C30	1.433264
O6	C26	1.309867
O7	C31	1.340949
O7	C29	1.396217
O8	C26	1.200512
N9	C11	1.350829
N9	C13	1.308141
C10	C11	1.410248
C10	C14	1.409772
C10	C15	1.409584
C11	C17	1.410789
C12	C14	1.366862
C12	C20	1.497890
C12	C13	1.428428
C13	C19	1.501964
C15	H32	1.082397
C15	C18	1.367687
C16	C21	1.496298
C16	C17	1.370000
C16	C18	1.417874
C17	H33	1.082977
C19	H34	1.090835
C19	C22	1.527811
C19	H35	1.090273
C20	H37	1.088333
C20	H38	1.088332
C20	H36	1.091699
C21	H39	1.090928
C21	H41	1.088352
C21	H40	1.091063
C22	H44	1.090044
C22	H42	1.090647
C22	H43	1.089949
C23	C25	1.389662
C23	C24	1.388487
C24	C27	1.385175
C24	H45	1.082048
C25	C28	1.385349
C25	H46	1.081479
C27	H47	1.081738
C27	C29	1.383084
C28	C29	1.382874
C28	H48	1.081859
C30	H49	1.088983
C30	H51	1.085423
C30	H50	1.088878

Solvation input


CPCM Dielectric	-0.03335068Eh
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	-1581.01127440	Eh
Nuclear Repulsion	3062.34315532	Eh
Electronic Energy	-4643.35442972	Eh
One Electron Energy	-8254.25054492	Eh
Two Electron Energy	3610.89611520	Eh
Potential Energy	-3155.77168604	Eh
Kinetic Energy	1574.76041164	Eh
Virial Ratio	2.00396941
Dispersion correction	-0.024338994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.17146	57.05494	-0.11653
y	2.12746	-1.25394	0.87352
z	-0.15651	0.38377	0.22727
μ [Debye]			2.31327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.0112744	Eh
Final Single Point Energy	-1581.03561339
CPCM Dielectric	-0.03335068	Eh
Nuclear Repulsion	3062.34315532	Eh
Dispersion correction	-0.024338994	Eh

Report data

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