Flometoquin_CONF182_water

Title:	Flometoquin_CONF182_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348784
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_CONF182_water
F	5.961719	0.478337	-0.639902
F	5.037551	1.180990	1.160104
F	7.013477	0.326914	1.233249
O	-1.472302	2.011229	0.202112
O	0.414447	-2.580667	-0.945716
O	-0.317371	3.599056	-0.635979
O	5.360471	-1.008929	0.907420
O	-2.155208	2.921396	-1.745941
N	-4.594678	-0.698140	0.329352
C	-2.254013	-0.219270	-0.058952
C	-3.342206	-1.110994	0.026732
C	-3.789033	1.557083	0.565264
C	-4.818443	0.562663	0.582855
C	-2.538456	1.134068	0.220409
C	-0.972341	-0.699580	-0.393009
C	-1.862631	-2.966448	-0.507150
C	-3.110880	-2.481418	-0.213465
C	-0.791908	-2.040721	-0.593352
C	-6.221059	0.991270	0.910893
C	-4.096227	2.982856	0.900272
C	-1.622227	-4.426139	-0.734981
C	-7.284580	-0.080974	0.771238
C	1.598865	-2.105509	-0.458868
C	2.700783	-2.235940	-1.293945
C	1.745140	-1.594897	0.825624
C	-1.384515	2.863264	-0.827470
C	3.956219	-1.856061	-0.848950
C	2.999008	-1.199277	1.264309
C	4.090390	-1.334894	0.425457
C	-0.064132	4.629904	-1.598099
C	5.823288	0.224688	0.662884
H	-0.141839	-0.011568	-0.482261
H	-3.949873	-3.163195	-0.145663
H	-6.231110	1.384905	1.932863
H	-6.478258	1.846920	0.279362
H	-3.204551	3.554643	1.149500
H	-4.593545	3.487006	0.069125
H	-4.763767	3.048116	1.758322
H	-2.546165	-4.988270	-0.612118
H	-1.243494	-4.623961	-1.738911
H	-0.891566	-4.828258	-0.031432
H	-7.331470	-0.479403	-0.241791
H	-7.119233	-0.915412	1.451252
H	-8.261129	0.344087	1.003332
H	2.580579	-2.647330	-2.287642
H	0.899406	-1.504580	1.493880
H	4.817222	-1.982769	-1.491382
H	3.120080	-0.812325	2.267428
H	-0.870913	5.361635	-1.605387
H	0.071065	4.216291	-2.596272
H	0.855430	5.109668	-1.278414

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	1.334448
F2	C31	1.333838
F3	C31	1.323751
O4	C26	1.339294
O4	C14	1.380736
O5	C23	1.365885
O5	C18	1.367843
O6	C30	1.432638
O6	C26	1.310288
O7	C31	1.340078
O7	C29	1.397014
O8	C26	1.200390
N9	C13	1.305358
N9	C11	1.353039
C10	C11	1.409495
C10	C14	1.410842
C10	C15	1.408891
C11	C17	1.410414
C12	C13	1.431386
C12	C20	1.496472
C12	C14	1.364481
C13	C19	1.502879
C15	H32	1.082155
C15	C18	1.367974
C16	C21	1.496796
C16	C17	1.370996
C16	C18	1.418044
C17	H33	1.083202
C19	H34	1.095204
C19	H35	1.094130
C19	C22	1.516670
C20	H38	1.089091
C20	H36	1.088182
C20	H37	1.091924
C21	H40	1.091076
C21	H39	1.088461
C21	H41	1.091122
C22	H43	1.089057
C22	H44	1.090042
C22	H42	1.089574
C23	C25	1.389979
C23	C24	1.388737
C24	C27	1.385081
C24	H45	1.082185
C25	C28	1.386054
C25	H46	1.081660
C27	H47	1.081712
C27	C29	1.383376
C28	C29	1.383177
C28	H48	1.081960
C30	H50	1.088900
C30	H49	1.089210
C30	H51	1.085342

Solvation input


CPCM Dielectric	-0.03320784Eh
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	-1581.01117940	Eh
Nuclear Repulsion	3057.47789670	Eh
Electronic Energy	-4638.48907610	Eh
One Electron Energy	-8244.65152954	Eh
Two Electron Energy	3606.16245344	Eh
Potential Energy	-3155.75378942	Eh
Kinetic Energy	1574.74261003	Eh
Virial Ratio	2.00398069
Dispersion correction	-0.024013786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.40663	59.26480	-0.14183
y	0.60758	0.29102	0.89860
z	-2.57727	2.85238	0.27512
μ [Debye]			2.41576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.0111794	Eh
Final Single Point Energy	-1581.03519318
CPCM Dielectric	-0.03320784	Eh
Nuclear Repulsion	3057.4778967	Eh
Dispersion correction	-0.024013786	Eh

Report data

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