Flometoquin_CONF359_water

Title:	Flometoquin_CONF359_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348749
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_CONF359_water
F	6.386874	-2.385108	-0.900132
F	5.186168	-1.705811	-2.536536
F	7.123543	-0.826674	-2.188272
O	-3.085274	1.975675	1.891345
O	0.675766	-1.386684	1.553720
O	-2.012190	3.646288	2.676309
O	5.536014	-0.326549	-0.822037
O	-1.820028	3.194942	0.477716
N	-4.134809	-0.753615	-1.036554
C	-2.535682	0.043043	0.593024
C	-2.946489	-0.866967	-0.401948
C	-4.629613	1.224879	0.246333
C	-4.940239	0.230558	-0.734172
C	-3.428654	1.096622	0.882462
C	-1.294114	-0.143610	1.232638
C	-0.883859	-2.128823	-0.126111
C	-2.096438	-1.941460	-0.738306
C	-0.505272	-1.197437	0.872514
C	-6.228336	0.306475	-1.501385
C	-5.597762	2.323399	0.557986
C	0.002384	-3.280306	-0.484709
C	-6.099296	1.183180	-2.746313
C	1.850420	-1.078691	0.929919
C	1.918576	-0.356926	-0.255044
C	3.011228	-1.519385	1.555287
C	-2.250364	2.976000	1.576954
C	3.154105	-0.118348	-0.837857
C	4.243693	-1.267204	0.979437
C	4.300010	-0.584571	-0.223865
C	-1.105399	4.750900	2.579804
C	6.039699	-1.300170	-1.596084
H	-0.956877	0.519726	2.018930
H	-2.428038	-2.635875	-1.500414
H	-6.508778	-0.703346	-1.801520
H	-7.032071	0.683799	-0.867829
H	-5.206678	3.034250	1.281140
H	-5.862807	2.883494	-0.338746
H	-6.524129	1.917887	0.967708
H	0.903158	-2.948776	-1.004672
H	0.325720	-3.834276	0.396904
H	-0.519214	-3.971716	-1.143616
H	-5.816436	2.206494	-2.497834
H	-5.346673	0.786293	-3.427739
H	-7.046996	1.223720	-3.283145
H	1.027168	0.016398	-0.741399
H	2.950358	-2.063665	2.488562
H	3.213261	0.436922	-1.764631
H	5.146790	-1.601383	1.472303
H	-1.477456	5.508028	1.891649
H	-0.117065	4.417344	2.267486
H	-1.045892	5.169165	3.579560

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	1.334905
F2	C31	1.333233
F3	C31	1.322726
O4	C26	1.340361
O4	C14	1.381481
O5	C18	1.376483
O5	C23	1.365210
O6	C30	1.432393
O6	C26	1.309425
O7	C29	1.397172
O7	C31	1.341933
O8	C26	1.200604
N9	C11	1.351916
N9	C13	1.307191
C10	C11	1.409557
C10	C15	1.409055
C10	C14	1.411100
C11	C17	1.410765
C12	C20	1.497059
C12	C14	1.365069
C12	C13	1.430578
C13	C19	1.501191
C15	C18	1.364739
C15	H32	1.082589
C16	C21	1.496640
C16	C18	1.417060
C16	C17	1.371217
C17	H33	1.083042
C19	C22	1.528106
C19	H35	1.090760
C19	H34	1.090168
C20	H38	1.091086
C20	H37	1.089992
C20	H36	1.086834
C21	H39	1.091635
C21	H41	1.088242
C21	H40	1.090262
C22	H42	1.090378
C22	H44	1.089939
C22	H43	1.090093
C23	C24	1.389146
C23	C25	1.390242
C24	C27	1.386767
C24	H45	1.081906
C25	C28	1.383535
C25	H46	1.082104
C27	C29	1.381104
C27	H47	1.082005
C28	C29	1.384592
C28	H48	1.081747
C30	H51	1.085357
C30	H50	1.088855
C30	H49	1.088681

Solvation input


CPCM Dielectric	-0.03367108Eh
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	-1581.01143122	Eh
Nuclear Repulsion	3047.71322121	Eh
Electronic Energy	-4628.72465243	Eh
One Electron Energy	-8225.06884904	Eh
Two Electron Energy	3596.34419661	Eh
Potential Energy	-3155.77740085	Eh
Kinetic Energy	1574.76596963	Eh
Virial Ratio	2.00396596
Dispersion correction	-0.025135886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.16758	56.01083	-1.15675
y	14.98201	-13.81351	1.16850
z	3.50508	-2.40184	1.10324
μ [Debye]			5.03289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01143122	Eh
Final Single Point Energy	-1581.03656711
CPCM Dielectric	-0.03367108	Eh
Nuclear Repulsion	3047.71322121	Eh
Dispersion correction	-0.025135886	Eh

Report data

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