Flometoquin_CONF235_water

Title:	Flometoquin_CONF235_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348779
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_CONF235_water
F	5.806575	-1.239128	2.097125
F	6.656245	-1.462701	0.144831
F	7.176095	0.245543	1.351335
O	-1.842352	2.185050	0.066448
O	0.519647	-2.150736	-1.199530
O	-0.885884	3.868476	-0.833973
O	5.207762	0.193790	0.498345
O	-2.629851	2.934429	-1.908852
N	-4.615415	-0.874114	0.288738
C	-2.362565	-0.122223	-0.170864
C	-3.335958	-1.135878	-0.057157
C	-4.081485	1.464491	0.491352
C	-4.979770	0.355027	0.548403
C	-2.796559	1.187869	0.117096
C	-1.046442	-0.449544	-0.555130
C	-1.678708	-2.802082	-0.681299
C	-2.958645	-2.468649	-0.325117
C	-0.724733	-1.758210	-0.789629
C	-6.412292	0.561410	0.950581
C	-4.547993	2.852952	0.803584
C	-1.283026	-4.218257	-0.957837
C	-6.602642	0.456731	2.462744
C	1.651984	-1.542460	-0.734284
C	2.705482	-1.421912	-1.629220
C	1.788588	-1.115253	0.580897
C	-1.856874	3.003999	-0.992950
C	3.907175	-0.873504	-1.210800
C	2.986426	-0.556178	0.995459
C	4.031192	-0.439899	0.096227
C	-0.731934	4.859952	-1.857076
C	6.186412	-0.563986	1.011899
H	-0.301572	0.328457	-0.661727
H	-3.710895	-3.242481	-0.234757
H	-6.775653	1.527934	0.599110
H	-7.018888	-0.200277	0.460065
H	-5.123561	3.268794	-0.025527
H	-5.192974	2.865999	1.680599
H	-3.724748	3.534290	1.007743
H	-2.126911	-4.887261	-0.800429
H	-0.942754	-4.348604	-1.986292
H	-0.470785	-4.545545	-0.307421
H	-6.305410	-0.526802	2.826938
H	-6.015301	1.201962	3.000400
H	-7.649408	0.607073	2.726924
H	2.590083	-1.759188	-2.650780
H	0.976150	-1.211610	1.288380
H	4.725153	-0.765166	-1.910190
H	3.091796	-0.204855	2.013181
H	-0.505081	4.401006	-2.817937
H	0.105287	5.475878	-1.544584
H	-1.624515	5.477569	-1.941737

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	1.333345
F2	C31	1.334256
F3	C31	1.322886
O4	C26	1.339109
O4	C14	1.381103
O5	C23	1.366982
O5	C18	1.367690
O6	C30	1.432992
O6	C26	1.309739
O7	C29	1.395556
O7	C31	1.340044
O8	C26	1.200504
N9	C13	1.308040
N9	C11	1.350990
C10	C11	1.409936
C10	C14	1.409827
C10	C15	1.409602
C11	C17	1.410832
C12	C20	1.497646
C12	C14	1.366610
C12	C13	1.428664
C13	C19	1.502152
C15	H32	1.082349
C15	C18	1.367879
C16	C21	1.496192
C16	C17	1.369774
C16	C18	1.418264
C17	H33	1.082987
C19	C22	1.527687
C19	H35	1.090290
C19	H34	1.090748
C20	H37	1.088727
C20	H38	1.087950
C20	H36	1.091617
C21	H40	1.091098
C21	H41	1.090823
C21	H39	1.088341
C22	H44	1.090006
C22	H42	1.090102
C22	H43	1.090602
C23	C25	1.389557
C23	C24	1.387552
C24	H45	1.081969
C24	C27	1.385602
C25	H46	1.081606
C25	C28	1.385367
C27	H47	1.081652
C27	C29	1.382647
C28	C29	1.383356
C28	H48	1.081799
C30	H49	1.088737
C30	H50	1.085336
C30	H51	1.088724

Solvation input


CPCM Dielectric	-0.03372111Eh
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	-1581.01168858	Eh
Nuclear Repulsion	3039.35757186	Eh
Electronic Energy	-4620.36926044	Eh
One Electron Energy	-8208.25075797	Eh
Two Electron Energy	3587.88149753	Eh
Potential Energy	-3155.77406239	Eh
Kinetic Energy	1574.76237381	Eh
Virial Ratio	2.00396842
Dispersion correction	-0.024301136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.44747	61.16558	-0.28189
y	8.79663	-7.54146	1.25516
z	-2.55799	2.63634	0.07835
μ [Debye]			3.27590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01168858	Eh
Final Single Point Energy	-1581.03598972
CPCM Dielectric	-0.03372111	Eh
Nuclear Repulsion	3039.35757186	Eh
Dispersion correction	-0.024301136	Eh

Report data

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