Flometoquin_CONF17_water

Title:	Flometoquin_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348788
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_CONF17_water
F	5.560846	-0.468682	1.823918
F	6.430176	-1.085099	-0.031780
F	6.866211	0.870533	0.756732
O	-2.032169	2.032866	-0.963619
O	0.368232	-2.472506	-0.963017
O	-0.304258	3.263983	-0.687588
O	4.900952	0.534136	-0.052828
O	-1.010006	2.015116	1.046807
N	-4.743459	-0.848997	0.250661
C	-2.520583	-0.264133	-0.498301
C	-3.478839	-1.203498	-0.068181
C	-4.210166	1.455836	-0.203266
C	-5.101933	0.406819	0.183682
C	-2.940366	1.081702	-0.536482
C	-1.223513	-0.692127	-0.836902
C	-1.821875	-2.977316	-0.238696
C	-3.097283	-2.557802	0.038148
C	-0.886465	-2.006971	-0.675898
C	-6.511221	0.727988	0.590210
C	-4.669044	2.880418	-0.243767
C	-1.415261	-4.409687	-0.090962
C	-6.616329	1.026155	2.085328
C	1.463936	-1.690192	-0.710722
C	2.501841	-1.743843	-1.628943
C	1.570168	-0.907007	0.433620
C	-1.093176	2.409421	-0.084172
C	3.662546	-1.020442	-1.400775
C	2.724280	-0.174987	0.655073
C	3.758859	-0.242525	-0.262004
C	0.818972	3.739933	0.065330
C	5.915221	-0.037646	0.613238
H	-0.492253	0.008558	-1.218663
H	-3.838251	-3.274141	0.370999
H	-6.894779	1.573793	0.018271
H	-7.142752	-0.128153	0.351184
H	-3.856243	3.573721	-0.444551
H	-5.421591	3.023874	-1.020977
H	-5.124373	3.176206	0.701202
H	-1.078099	-4.835555	-1.037113
H	-0.596947	-4.522403	0.621846
H	-2.251526	-5.008943	0.263978
H	-6.299078	0.167894	2.677886
H	-6.000309	1.877804	2.376069
H	-7.646681	1.255817	2.356995
H	2.408263	-2.351799	-2.519254
H	0.766053	-0.858511	1.155837
H	4.469040	-1.051429	-2.121300
H	2.807061	0.446780	1.536588
H	1.350650	4.414506	-0.597196
H	1.476127	2.917050	0.346313
H	0.498773	4.280477	0.955023

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	1.333087
F2	C31	1.333561
F3	C31	1.322786
O4	C26	1.340496
O4	C14	1.382744
O5	C18	1.368731
O5	C23	1.369757
O6	C30	1.433548
O6	C26	1.310259
O7	C29	1.396901
O7	C31	1.341387
O8	C26	1.200628
N9	C13	1.307694
N9	C11	1.351516
C10	C11	1.409136
C10	C15	1.407203
C10	C14	1.410300
C11	C17	1.411039
C12	C20	1.497212
C12	C14	1.365065
C12	C13	1.430180
C13	C19	1.501502
C15	C18	1.366872
C15	H32	1.082332
C16	C21	1.496278
C16	C17	1.370876
C16	C18	1.416936
C17	H33	1.083035
C19	C22	1.528178
C19	H34	1.090696
C19	H35	1.090386
C20	H36	1.087027
C20	H37	1.091312
C20	H38	1.089854
C21	H39	1.090983
C21	H41	1.088315
C21	H40	1.091072
C22	H43	1.090558
C22	H44	1.090033
C22	H42	1.090131
C23	C24	1.386815
C23	C25	1.390749
C24	C27	1.386581
C24	H45	1.082137
C25	H46	1.081920
C25	C28	1.384510
C27	C29	1.382473
C27	H47	1.081919
C28	C29	1.384177
C28	H48	1.081904
C30	H49	1.084745
C30	H50	1.089927
C30	H51	1.089160

Solvation input


CPCM Dielectric	-0.03314244Eh
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	-1581.01132925	Eh
Nuclear Repulsion	3110.82952150	Eh
Electronic Energy	-4691.84085075	Eh
One Electron Energy	-8351.10774949	Eh
Two Electron Energy	3659.26689874	Eh
Potential Energy	-3155.77324341	Eh
Kinetic Energy	1574.76191415	Eh
Virial Ratio	2.00396848
Dispersion correction	-0.026011690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.72548	57.40528	-0.32020
y	5.42263	-4.29835	1.12428
z	2.20382	-2.73244	-0.52862
μ [Debye]			3.26102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01132925	Eh
Final Single Point Energy	-1581.03734094
CPCM Dielectric	-0.03314244	Eh
Nuclear Repulsion	3110.8295215	Eh
Dispersion correction	-0.026011690	Eh

Report data

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