Flometoquin_CONF403_water

Title:	Flometoquin_CONF403_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348738
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_CONF403_water
F	6.111863	0.231381	0.456337
F	7.003884	0.142616	-1.502380
F	5.160999	1.214863	-1.190187
O	-2.576087	1.881131	1.835458
O	0.473930	-2.151749	1.404696
O	-1.328630	2.633967	0.184738
O	5.219645	-1.011886	-1.164383
O	-1.112517	3.468437	2.263826
N	-4.375348	-0.767277	-0.788162
C	-2.522880	-0.204021	0.660697
C	-3.188148	-1.079498	-0.221797
C	-4.357277	1.358087	0.347726
C	-4.933919	0.385624	-0.528447
C	-3.161904	1.027242	0.918371
C	-1.280570	-0.583258	1.207705
C	-1.382175	-2.694289	-0.011551
C	-2.596669	-2.323269	-0.528173
C	-0.738364	-1.787004	0.863045
C	-6.219453	0.684934	-1.243215
C	-5.054967	2.654675	0.617591
C	-0.749170	-4.008148	-0.344140
C	-5.968857	1.392115	-2.574455
C	1.611900	-1.835918	0.719979
C	1.619077	-1.106893	-0.462783
C	2.804163	-2.292320	1.272195
C	-1.613410	2.731586	1.460145
C	2.827307	-0.820990	-1.083180
C	4.006626	-2.002142	0.653701
C	4.007048	-1.264383	-0.518454
C	-0.270064	3.461957	-0.314435
C	5.854207	0.127085	-0.848365
H	-0.744408	0.057856	1.895861
H	-3.124282	-2.989036	-1.200020
H	-6.738258	-0.255778	-1.428404
H	-6.876850	1.293413	-0.621311
H	-6.004803	2.483653	1.126862
H	-4.470154	3.327186	1.239758
H	-5.279970	3.182089	-0.309649
H	0.194102	-3.878236	-0.878283
H	-0.534016	-4.589574	0.553099
H	-1.407168	-4.600288	-0.977235
H	-6.911924	1.595127	-3.081922
H	-5.453854	2.343876	-2.439700
H	-5.360368	0.775336	-3.236101
H	0.703941	-0.749001	-0.914467
H	2.790608	-2.870150	2.187046
H	2.832010	-0.264487	-2.010970
H	4.933267	-2.363967	1.079005
H	-0.199894	3.239470	-1.374503
H	0.673672	3.219177	0.171466
H	-0.501019	4.516573	-0.178450

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	1.333983
F2	C31	1.322775
F3	C31	1.334406
O4	C14	1.383241
O4	C26	1.338238
O5	C23	1.365124
O5	C18	1.376983
O6	C26	1.310455
O6	C30	1.433633
O7	C31	1.341563
O7	C29	1.396915
O8	C26	1.199894
N9	C13	1.307147
N9	C11	1.351923
C10	C14	1.410942
C10	C15	1.409387
C10	C11	1.409907
C11	C17	1.410915
C12	C14	1.365288
C12	C20	1.496910
C12	C13	1.430342
C13	C19	1.501025
C15	H32	1.082615
C15	C18	1.364471
C16	C17	1.370967
C16	C21	1.495840
C16	C18	1.415124
C17	H33	1.083051
C19	H34	1.090134
C19	C22	1.528104
C19	H35	1.090496
C20	H37	1.086908
C20	H36	1.091235
C20	H38	1.090214
C21	H39	1.091764
C21	H40	1.090589
C21	H41	1.088302
C22	H43	1.090521
C22	H42	1.090006
C22	H44	1.090161
C23	C25	1.390948
C23	C24	1.389408
C24	H45	1.081471
C24	C27	1.387967
C25	H46	1.082138
C25	C28	1.382988
C27	H47	1.081902
C27	C29	1.381051
C28	C29	1.385004
C28	H48	1.081880
C30	H50	1.088889
C30	H51	1.088139
C30	H49	1.085435

Solvation input


CPCM Dielectric	-0.03575543Eh
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	-1581.00945823	Eh
Nuclear Repulsion	3094.68755013	Eh
Electronic Energy	-4675.69700836	Eh
One Electron Energy	-8317.85346323	Eh
Two Electron Energy	3642.15645487	Eh
Potential Energy	-3155.76721475	Eh
Kinetic Energy	1574.75775652	Eh
Virial Ratio	2.00396995
Dispersion correction	-0.025865225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.82697	54.76330	-1.06367
y	1.78642	-1.72414	0.06228
z	-7.94842	6.48672	-1.46170
μ [Debye]			4.59765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00945823	Eh
Final Single Point Energy	-1581.03532345
CPCM Dielectric	-0.03575543	Eh
Nuclear Repulsion	3094.68755013	Eh
Dispersion correction	-0.025865225	Eh

Report data

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