Flometoquin_CONF188_water

Title:	Flometoquin_CONF188_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348782
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_CONF188_water
F	6.646022	-0.879739	-0.304366
F	7.062706	0.642934	1.158517
F	5.984271	-1.136386	1.713752
O	-1.737553	2.150342	0.276410
O	0.474188	-2.286617	-0.974109
O	-0.519300	3.592670	-0.726613
O	5.035807	0.447323	0.469407
O	-2.189958	2.620603	-1.880663
N	-4.635153	-0.800186	0.408744
C	-2.343358	-0.141847	0.001498
C	-3.364271	-1.109892	0.065310
C	-4.003789	1.509042	0.650010
C	-4.949002	0.433482	0.693794
C	-2.726701	1.183706	0.299265
C	-1.032188	-0.523501	-0.345441
C	-1.775340	-2.834064	-0.581570
C	-3.045560	-2.448910	-0.242922
C	-0.766037	-1.838398	-0.616111
C	-6.367740	0.736241	1.084525
C	-4.432189	2.906275	0.968794
C	-1.445526	-4.256404	-0.908667
C	-7.312309	-0.450584	1.071488
C	1.593892	-1.595725	-0.588937
C	2.513321	-1.257288	-1.567691
C	1.829461	-1.290358	0.745696
C	-1.537988	2.785208	-0.886358
C	3.684730	-0.603787	-1.214599
C	2.993547	-0.629695	1.098153
C	3.904882	-0.289551	0.113448
C	-0.135519	4.376459	-1.863165
C	6.157201	-0.231313	0.752197
H	-0.243373	0.216148	-0.388660
H	-3.837039	-3.186888	-0.199842
H	-6.361921	1.189330	2.081273
H	-6.751671	1.520318	0.424217
H	-5.161828	3.264594	0.240255
H	-4.912513	2.952589	1.946900
H	-3.604243	3.610703	0.980083
H	-0.675704	-4.656327	-0.247190
H	-2.328781	-4.884549	-0.810348
H	-1.076259	-4.359861	-1.930298
H	-8.309335	-0.128101	1.372098
H	-7.395154	-0.896036	0.080819
H	-6.996034	-1.231425	1.762106
H	2.319852	-1.501923	-2.603714
H	1.114459	-1.561631	1.510874
H	4.397239	-0.323270	-1.977997
H	3.178361	-0.372557	2.132600
H	-0.945834	5.031375	-2.179782
H	0.174347	3.741002	-2.691164
H	0.706503	4.976687	-1.533685

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	1.332564
F2	C31	1.322627
F3	C31	1.331784
O4	C26	1.339743
O4	C14	1.383229
O5	C18	1.366463
O5	C23	1.370922
O6	C30	1.432956
O6	C26	1.309671
O7	C31	1.340911
O7	C29	1.395952
O8	C26	1.200334
N9	C13	1.304489
N9	C11	1.352407
C10	C11	1.408349
C10	C14	1.411633
C10	C15	1.408969
C11	C17	1.410515
C12	C13	1.432541
C12	C20	1.495797
C12	C14	1.363752
C13	C19	1.502382
C15	H32	1.082210
C15	C18	1.368595
C16	C21	1.496269
C16	C17	1.369849
C16	C18	1.418181
C17	H33	1.083008
C19	H34	1.094911
C19	H35	1.094617
C19	C22	1.516883
C20	H37	1.090664
C20	H38	1.087125
C20	H36	1.091574
C21	H41	1.091234
C21	H40	1.088289
C21	H39	1.090924
C22	H44	1.089356
C22	H42	1.090148
C22	H43	1.089365
C23	C24	1.384864
C23	C25	1.389240
C24	H45	1.081952
C24	C27	1.387060
C25	C28	1.384123
C25	H46	1.081811
C27	H47	1.081266
C27	C29	1.382360
C28	C29	1.384151
C28	H48	1.081830
C30	H50	1.088763
C30	H49	1.088931
C30	H51	1.085280

Solvation input


CPCM Dielectric	-0.03427445Eh
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	-1581.01203175	Eh
Nuclear Repulsion	3059.59093880	Eh
Electronic Energy	-4640.60297055	Eh
One Electron Energy	-8248.93239811	Eh
Two Electron Energy	3608.32942756	Eh
Potential Energy	-3155.78803042	Eh
Kinetic Energy	1574.77599867	Eh
Virial Ratio	2.00395995
Dispersion correction	-0.024259452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.37816	62.24281	-0.13534
y	4.42148	-3.27140	1.15008
z	-4.02327	4.14334	0.12007
μ [Debye]			2.95923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01203175	Eh
Final Single Point Energy	-1581.03629121
CPCM Dielectric	-0.03427445	Eh
Nuclear Repulsion	3059.5909388	Eh
Dispersion correction	-0.024259452	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License