Flometoquin_CONF379_water

Title:	Flometoquin_CONF379_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348747
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_CONF379_water
F	6.724623	-0.594294	0.091031
F	7.336708	-1.084721	-1.915773
F	5.804130	0.389692	-1.574796
O	-2.749108	2.085994	1.642646
O	0.650698	-1.618752	1.512343
O	-1.918700	3.993493	2.120784
O	5.410912	-1.780582	-1.262870
O	-2.187067	3.464876	-0.051343
N	-4.261151	-0.848051	-0.843800
C	-2.477614	-0.013282	0.559003
C	-3.051509	-1.005065	-0.262221
C	-4.490616	1.305425	0.209374
C	-4.948564	0.245619	-0.634611
C	-3.254973	1.142484	0.771486
C	-1.203006	-0.226349	1.122153
C	-1.112632	-2.434545	0.084966
C	-2.343454	-2.206775	-0.475221
C	-0.554082	-1.403551	0.883356
C	-6.260028	0.360563	-1.356126
C	-5.316049	2.528532	0.467110
C	-0.391329	-3.729708	-0.122316
C	-6.178215	1.305548	-2.553042
C	1.803256	-1.608502	0.781240
C	1.882837	-1.123362	-0.517374
C	2.932405	-2.115573	1.414529
C	-2.271797	3.224215	1.121571
C	3.098701	-1.158403	-1.185908
C	4.144189	-2.145186	0.747902
C	4.213596	-1.671110	-0.551611
C	-1.411786	5.292113	1.789669
C	6.294765	-0.778369	-1.158737
H	-0.738052	0.522700	1.750058
H	-2.804777	-2.969961	-1.089881
H	-6.545103	-0.633358	-1.699775
H	-7.045981	0.695774	-0.676446
H	-5.105289	2.963128	1.443138
H	-5.132641	3.300052	-0.282744
H	-6.380351	2.304165	0.442153
H	-0.014286	-4.139641	0.814981
H	-1.056571	-4.467798	-0.566768
H	0.463663	-3.614403	-0.791369
H	-5.428629	0.965670	-3.268249
H	-7.136580	1.347362	-3.070525
H	-5.920061	2.322669	-2.258395
H	1.015603	-0.718855	-1.022508
H	2.861229	-2.493404	2.426077
H	3.160641	-0.799204	-2.204586
H	5.016407	-2.560200	1.234982
H	-1.140567	5.750312	2.735482
H	-2.177043	5.893683	1.301307
H	-0.530134	5.223438	1.154494

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	1.334384
F2	C31	1.323858
F3	C31	1.333490
O4	C26	1.339736
O4	C14	1.380228
O5	C23	1.364920
O5	C18	1.376020
O6	C26	1.309539
O6	C30	1.432834
O7	C29	1.396939
O7	C31	1.340325
O8	C26	1.200343
N9	C13	1.308591
N9	C11	1.351341
C10	C15	1.409667
C10	C11	1.409751
C10	C14	1.408982
C11	C17	1.410963
C12	C13	1.430110
C12	C14	1.367236
C12	C20	1.497918
C13	C19	1.501244
C15	C18	1.365259
C15	H32	1.082368
C16	C21	1.496894
C16	C18	1.418574
C16	C17	1.371354
C17	H33	1.083088
C19	C22	1.527186
C19	H35	1.091812
C19	H34	1.089606
C20	H37	1.091404
C20	H38	1.087981
C20	H36	1.089001
C21	H41	1.091759
C21	H40	1.088513
C21	H39	1.090290
C22	H43	1.089954
C22	H44	1.089952
C22	H42	1.090375
C23	C24	1.388558
C23	C25	1.390379
C24	C27	1.387981
C24	H45	1.082073
C25	C28	1.383361
C25	H46	1.082151
C27	H47	1.081927
C27	C29	1.381373
C28	H48	1.081780
C28	C29	1.385027
C30	H50	1.089037
C30	H49	1.085389
C30	H51	1.088795

Solvation input


CPCM Dielectric	-0.03299046Eh
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	-1581.01131945	Eh
Nuclear Repulsion	3023.16434762	Eh
Electronic Energy	-4604.17566707	Eh
One Electron Energy	-8175.91346543	Eh
Two Electron Energy	3571.73779836	Eh
Potential Energy	-3155.76130037	Eh
Kinetic Energy	1574.74998092	Eh
Virial Ratio	2.00397608
Dispersion correction	-0.025022990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.65392	59.49463	-1.15928
y	9.76145	-8.73135	1.03010
z	-0.08816	0.95573	0.86757
μ [Debye]			4.51677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01131945	Eh
Final Single Point Energy	-1581.03634244
CPCM Dielectric	-0.03299046	Eh
Nuclear Repulsion	3023.16434762	Eh
Dispersion correction	-0.025022990	Eh

Report data

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