Flometoquin_CONF386_water

Title:	Flometoquin_CONF386_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348745
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_CONF386_water
F	7.184460	-2.436957	1.833722
F	5.164940	-3.184464	1.763773
F	6.269961	-2.935437	-0.050616
O	-2.711417	2.846741	0.210409
O	1.037521	0.069914	-1.677162
O	-2.561443	4.802032	-0.634282
O	5.657090	-1.121248	1.086718
O	-3.871949	3.292744	-1.669884
N	-3.972625	-1.090449	0.280823
C	-2.277983	0.552647	-0.238818
C	-2.742239	-0.776816	-0.181832
C	-4.406940	1.239841	0.709777
C	-4.767497	-0.143265	0.706511
C	-3.167619	1.543813	0.222623
C	-0.984115	0.818390	-0.730941
C	-0.643728	-1.565991	-1.126918
C	-1.901204	-1.812908	-0.639271
C	-0.203600	-0.218006	-1.155014
C	-6.103384	-0.574946	1.239033
C	-5.361000	2.288447	1.192137
C	0.230697	-2.673930	-1.625868
C	-6.055199	-0.832184	2.744121
C	2.145756	-0.243526	-0.942367
C	3.354020	-0.266063	-1.628974
C	2.104031	-0.509485	0.420161
C	-3.121002	3.630099	-0.796010
C	4.523726	-0.569547	-0.955852
C	3.277100	-0.821813	1.091289
C	4.471962	-0.853721	0.398020
C	-2.860249	5.801891	-1.615714
C	6.052012	-2.400913	1.150720
H	-0.600141	1.829230	-0.777903
H	-2.276541	-2.828141	-0.604953
H	-6.866706	0.171381	1.015605
H	-6.396828	-1.491228	0.726785
H	-6.133964	2.484509	0.446871
H	-5.866075	1.977150	2.104741
H	-4.866352	3.232423	1.410125
H	0.658231	-2.445999	-2.602289
H	1.062304	-2.868241	-0.946410
H	-0.339479	-3.596476	-1.716772
H	-5.770384	0.061208	3.300912
H	-7.031364	-1.151926	3.108306
H	-5.336439	-1.615774	2.983524
H	3.378898	-0.049578	-2.688625
H	1.174635	-0.479065	0.973014
H	5.465883	-0.577100	-1.487338
H	3.249135	-1.022628	2.153920
H	-3.925799	6.023341	-1.640025
H	-2.521719	5.494146	-2.603813
H	-2.313950	6.687367	-1.306890

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	1.322962
F2	C31	1.332923
F3	C31	1.332826
O4	C14	1.380540
O4	C26	1.339511
O5	C23	1.366145
O5	C18	1.376923
O6	C30	1.432554
O6	C26	1.308698
O7	C29	1.396569
O7	C31	1.340747
O8	C26	1.200577
N9	C11	1.351394
N9	C13	1.307742
C10	C14	1.409535
C10	C11	1.409345
C10	C15	1.409574
C11	C17	1.410701
C12	C14	1.365882
C12	C13	1.429333
C12	C20	1.497490
C13	C19	1.501507
C15	H32	1.082330
C15	C18	1.364976
C16	C21	1.497030
C16	C17	1.371136
C16	C18	1.418297
C17	H33	1.082938
C19	H34	1.090681
C19	C22	1.527672
C19	H35	1.089991
C20	H38	1.087790
C20	H36	1.091483
C20	H37	1.088509
C21	H39	1.090016
C21	H40	1.091325
C21	H41	1.088327
C22	H42	1.090543
C22	H44	1.089928
C22	H43	1.089846
C23	C25	1.388869
C23	C24	1.389906
C24	H45	1.081825
C24	C27	1.383260
C25	H46	1.081827
C25	C28	1.387102
C27	C29	1.384342
C27	H47	1.081755
C28	C29	1.381787
C28	H48	1.081801
C30	H51	1.085303
C30	H50	1.088875
C30	H49	1.088590

Solvation input


CPCM Dielectric	-0.03347312Eh
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	-1581.01175865	Eh
Nuclear Repulsion	3017.71502774	Eh
Electronic Energy	-4598.72678639	Eh
One Electron Energy	-8164.96038589	Eh
Two Electron Energy	3566.23359950	Eh
Potential Energy	-3155.78981939	Eh
Kinetic Energy	1574.77806074	Eh
Virial Ratio	2.00395846
Dispersion correction	-0.024972538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.46675	58.53358	-0.93317
y	16.93827	-15.30426	1.63400
z	-1.92417	2.10254	0.17838
μ [Debye]			4.80433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01175865	Eh
Final Single Point Energy	-1581.03673119
CPCM Dielectric	-0.03347312	Eh
Nuclear Repulsion	3017.71502774	Eh
Dispersion correction	-0.024972538	Eh

Report data

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