Flometoquin_CONF145_water

Title:	Flometoquin_CONF145_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348794
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_CONF145_water
F	6.254528	-1.391188	-0.715413
F	5.415668	-0.041604	-2.150829
F	7.020575	0.616502	-0.876068
O	-2.259114	1.794907	1.736541
O	0.394505	-2.461709	0.750521
O	-1.048569	2.294642	-0.038142
O	5.076502	0.354443	0.014907
O	-0.546620	3.158287	1.974487
N	-4.641058	-0.692300	-0.560465
C	-2.539576	-0.280817	0.563056
C	-3.393989	-1.085277	-0.217827
C	-4.283846	1.409540	0.559520
C	-5.073882	0.484796	-0.192498
C	-3.037026	0.989473	0.924931
C	-1.262790	-0.757762	0.913136
C	-1.666855	-2.790780	-0.370335
C	-2.929721	-2.341878	-0.659629
C	-0.844166	-1.966917	0.433944
C	-6.458449	0.860429	-0.635628
C	-4.824421	2.755561	0.929795
C	-1.158818	-4.103348	-0.877638
C	-6.452730	1.555317	-1.996188
C	1.511137	-1.700219	0.551897
C	1.583393	-0.688567	-0.399018
C	2.617368	-2.017105	1.329659
C	-1.214358	2.475437	1.248076
C	2.775721	-0.004929	-0.579605
C	3.810366	-1.341147	1.139705
C	3.878524	-0.344733	0.182503
C	0.082824	2.934385	-0.644264
C	5.919716	-0.116168	-0.917623
H	-0.606330	-0.183989	1.555311
H	-3.592675	-2.948557	-1.264179
H	-7.056235	-0.049132	-0.701109
H	-6.938987	1.502411	0.103593
H	-4.072367	3.398694	1.379569
H	-5.215692	3.276134	0.056024
H	-5.646009	2.663865	1.642336
H	-0.884383	-4.775536	-0.063556
H	-1.917691	-4.600773	-1.478799
H	-0.271941	-3.974028	-1.500107
H	-7.468033	1.817076	-2.294042
H	-5.865112	2.473956	-1.982945
H	-6.037297	0.904964	-2.765986
H	0.730578	-0.423433	-1.009497
H	2.549025	-2.798016	2.075746
H	2.830494	0.789536	-1.312232
H	4.671692	-1.583898	1.747844
H	-0.010476	4.017808	-0.591740
H	0.076307	2.618664	-1.682344
H	1.011285	2.617488	-0.171901

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	1.333666
F2	C31	1.334324
F3	C31	1.323035
O4	C14	1.382961
O4	C26	1.339117
O5	C23	1.366084
O5	C18	1.370892
O6	C30	1.434122
O6	C26	1.309400
O7	C29	1.397171
O7	C31	1.342422
O8	C26	1.199930
N9	C13	1.307016
N9	C11	1.351670
C10	C15	1.407201
C10	C11	1.409594
C10	C14	1.411399
C11	C17	1.410596
C12	C14	1.365482
C12	C20	1.497030
C12	C13	1.429979
C13	C19	1.501496
C15	C18	1.366355
C15	H32	1.082841
C16	C17	1.371144
C16	C21	1.496092
C16	C18	1.415073
C17	H33	1.083073
C19	H34	1.090384
C19	C22	1.527752
C19	H35	1.090644
C20	H36	1.086969
C20	H38	1.091389
C20	H37	1.089755
C21	H40	1.088446
C21	H41	1.091211
C21	H39	1.090817
C22	H44	1.090015
C22	H43	1.090581
C22	H42	1.089989
C23	C25	1.388912
C23	C24	1.390288
C24	H45	1.081792
C24	C27	1.386225
C25	C28	1.384285
C25	H46	1.082192
C27	C29	1.382914
C27	H47	1.082089
C28	C29	1.383373
C28	H48	1.081963
C30	H49	1.088701
C30	H50	1.085049
C30	H51	1.088848

Solvation input


CPCM Dielectric	-0.03643653Eh
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	-1581.00893051	Eh
Nuclear Repulsion	3116.61271070	Eh
Electronic Energy	-4697.62164120	Eh
One Electron Energy	-8361.57497556	Eh
Two Electron Energy	3663.95333435	Eh
Potential Energy	-3155.77386788	Eh
Kinetic Energy	1574.76493737	Eh
Virial Ratio	2.00396503
Dispersion correction	-0.026754118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.18635	57.15947	-1.02687
y	5.68963	-5.48911	0.20053
z	-4.18742	2.94975	-1.23767
μ [Debye]			4.11936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00893051	Eh
Final Single Point Energy	-1581.03568462
CPCM Dielectric	-0.03643653	Eh
Nuclear Repulsion	3116.6127107	Eh
Dispersion correction	-0.026754118	Eh

Report data

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