Flometoquin_CONF336_water

Title:	Flometoquin_CONF336_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348764
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_CONF336_water
F	6.238112	-2.436862	-1.095079
F	5.359841	-1.251600	-2.648764
F	7.302248	-0.735340	-1.878552
O	-2.998727	2.015368	1.787550
O	0.620119	-1.513586	1.456829
O	-1.941236	3.666667	2.633475
O	5.596472	-0.355734	-0.622267
O	-1.701076	3.263688	0.430147
N	-4.063582	-0.563142	-1.268655
C	-2.497020	0.095189	0.452289
C	-2.913353	-0.761815	-0.587081
C	-4.514331	1.392459	0.063468
C	-4.830940	0.450605	-0.964809
C	-3.348357	1.182687	0.742179
C	-1.286063	-0.166661	1.124458
C	-0.926163	-2.130675	-0.278454
C	-2.105551	-1.867402	-0.926203
C	-0.534839	-1.245424	0.755945
C	-6.114369	0.578435	-1.732456
C	-5.419086	2.551996	0.345942
C	-0.088032	-3.320084	-0.629347
C	-7.265913	-0.145663	-1.035515
C	1.822113	-1.197938	0.890250
C	1.949836	-0.387026	-0.230302
C	2.950066	-1.723018	1.511780
C	-2.156771	3.022360	1.514272
C	3.211971	-0.121642	-0.742288
C	4.207590	-1.451542	1.003240
C	4.325329	-0.660408	-0.127357
C	-1.025301	4.767116	2.583870
C	6.105243	-1.187643	-1.544094
H	-0.945228	0.462423	1.937021
H	-2.443708	-2.523488	-1.718723
H	-6.374499	1.627541	-1.877970
H	-5.967643	0.147464	-2.723084
H	-5.112698	3.118632	1.221586
H	-5.441177	3.240992	-0.499943
H	-6.443523	2.221775	0.516585
H	-0.597636	-3.941441	-1.363168
H	0.873507	-3.028599	-1.056023
H	0.121502	-3.936455	0.245707
H	-7.455159	0.252592	-0.038231
H	-8.184879	-0.042084	-1.612330
H	-7.053844	-1.210070	-0.934152
H	1.084561	0.045135	-0.715044
H	2.843516	-2.343654	2.391892
H	3.314460	0.515451	-1.610668
H	5.085933	-1.849965	1.493407
H	-0.976981	5.153261	3.597054
H	-1.383648	5.548000	1.914976
H	-0.034732	4.437186	2.274483

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	1.334098
F2	C31	1.334170
F3	C31	1.322596
O4	C14	1.381448
O4	C26	1.340747
O5	C18	1.377344
O5	C23	1.365809
O6	C30	1.432615
O6	C26	1.309275
O7	C31	1.341896
O7	C29	1.397700
O8	C26	1.200510
N9	C13	1.307227
N9	C11	1.351681
C10	C15	1.409537
C10	C11	1.409993
C10	C14	1.411192
C11	C17	1.410628
C12	C14	1.365338
C12	C20	1.497631
C12	C13	1.429924
C13	C19	1.500937
C15	C18	1.365236
C15	H32	1.082670
C16	C18	1.416610
C16	C21	1.496758
C16	C17	1.371075
C17	H33	1.082999
C19	H34	1.090626
C19	H35	1.090233
C19	C22	1.528430
C20	H38	1.089787
C20	H37	1.091203
C20	H36	1.087061
C21	H41	1.090659
C21	H40	1.091592
C21	H39	1.088244
C22	H44	1.090050
C22	H43	1.089928
C22	H42	1.090411
C23	C24	1.389075
C23	C25	1.390786
C24	H45	1.081868
C24	C27	1.387639
C25	C28	1.383358
C25	H46	1.082192
C27	H47	1.081885
C27	C29	1.381295
C28	H48	1.081892
C28	C29	1.384921
C30	H51	1.088945
C30	H49	1.085350
C30	H50	1.088858

Solvation input


CPCM Dielectric	-0.03350427Eh
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	-1581.01206613	Eh
Nuclear Repulsion	3041.56956329	Eh
Electronic Energy	-4622.58162942	Eh
One Electron Energy	-8212.77901915	Eh
Two Electron Energy	3590.19738973	Eh
Potential Energy	-3155.75968968	Eh
Kinetic Energy	1574.74762356	Eh
Virial Ratio	2.00397806
Dispersion correction	-0.025049211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.00059	58.81037	-1.19022
y	11.55890	-10.44334	1.11555
z	6.85684	-5.70398	1.15286
μ [Debye]			5.07734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01206613	Eh
Final Single Point Energy	-1581.03711534
CPCM Dielectric	-0.03350427	Eh
Nuclear Repulsion	3041.56956329	Eh
Dispersion correction	-0.025049211	Eh

Report data

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