Flometoquin_CONF285_water

Title:	Flometoquin_CONF285_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348771
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_CONF285_water
F	5.959399	-1.074749	1.896201
F	6.561672	-1.273009	-0.147090
F	7.220043	0.425500	1.000376
O	-1.809394	2.128905	0.162780
O	0.484473	-2.387671	-0.584319
O	-0.567521	3.485016	-0.925984
O	5.152210	0.365108	0.400060
O	-2.141249	2.338016	-2.057469
N	-4.667925	-0.839215	0.527096
C	-2.376699	-0.188685	0.103026
C	-3.384771	-1.161744	0.254226
C	-4.080674	1.495230	0.519565
C	-5.009576	0.416893	0.653155
C	-2.786464	1.153306	0.246364
C	-1.051253	-0.583964	-0.173859
C	-1.754952	-2.920338	-0.149828
C	-3.037313	-2.522876	0.116799
C	-0.761478	-1.915874	-0.290203
C	-6.463106	0.695750	0.908582
C	-4.525989	2.914786	0.687323
C	-1.390953	-4.365081	-0.288667
C	-7.241906	0.892839	-0.391188
C	1.601016	-1.636425	-0.324882
C	1.873897	-1.168284	0.954120
C	2.487903	-1.420534	-1.366963
C	-1.553337	2.631873	-1.052252
C	3.061042	-0.497562	1.193774
C	3.682709	-0.759007	-1.125463
C	3.957006	-0.313732	0.154032
C	-0.125150	4.139893	-2.121261
C	6.199120	-0.385628	0.780090
H	-0.272249	0.158740	-0.287254
H	-3.817150	-3.265228	0.234283
H	-6.884315	-0.149304	1.453866
H	-6.583788	1.573938	1.543914
H	-4.937439	3.076499	1.684585
H	-3.718410	3.629807	0.552886
H	-5.309544	3.168415	-0.027205
H	-0.988808	-4.587941	-1.278198
H	-0.634226	-4.661964	0.439248
H	-2.265418	-4.994705	-0.135828
H	-8.293389	1.086860	-0.179022
H	-6.861089	1.734411	-0.970606
H	-7.187567	0.003768	-1.019633
H	1.176433	-1.332142	1.765266
H	2.257534	-1.781554	-2.360598
H	3.281152	-0.124572	2.185148
H	4.380934	-0.587222	-1.933646
H	-0.925841	4.727304	-2.567886
H	0.255009	3.419182	-2.843909
H	0.679081	4.800431	-1.813314

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	1.333438
F2	C31	1.333624
F3	C31	1.322399
O4	C14	1.383273
O4	C26	1.339718
O5	C18	1.364365
O5	C23	1.370528
O6	C30	1.432914
O6	C26	1.309821
O7	C29	1.396376
O7	C31	1.343148
O8	C26	1.201022
N9	C13	1.307832
N9	C11	1.350913
C10	C15	1.410574
C10	C11	1.409225
C10	C14	1.410458
C11	C17	1.411486
C12	C14	1.366210
C12	C20	1.497193
C12	C13	1.429516
C13	C19	1.501917
C15	H32	1.082273
C15	C18	1.368024
C16	C21	1.496347
C16	C17	1.368764
C16	C18	1.419734
C17	H33	1.083067
C19	C22	1.527997
C19	H34	1.090352
C19	H35	1.090608
C20	H37	1.086974
C20	H36	1.090859
C20	H38	1.090338
C21	H41	1.088336
C21	H40	1.091162
C21	H39	1.091127
C22	H43	1.090408
C22	H42	1.090080
C22	H44	1.090112
C23	C25	1.385320
C23	C24	1.389052
C24	H45	1.082249
C24	C27	1.384419
C25	H46	1.081996
C25	C28	1.386904
C27	C29	1.384777
C27	H47	1.081847
C28	H48	1.081752
C28	C29	1.382250
C30	H51	1.085325
C30	H50	1.089112
C30	H49	1.088867

Solvation input


CPCM Dielectric	-0.03473914Eh
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	-1581.01202657	Eh
Nuclear Repulsion	3061.26206483	Eh
Electronic Energy	-4642.27409139	Eh
One Electron Energy	-8252.14645270	Eh
Two Electron Energy	3609.87236131	Eh
Potential Energy	-3155.76525278	Eh
Kinetic Energy	1574.75322621	Eh
Virial Ratio	2.00397446
Dispersion correction	-0.024543887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.36427	62.27611	-0.08816
y	7.89314	-6.68738	1.20575
z	-7.70628	7.68843	-0.01785
μ [Debye]			3.07330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01202657	Eh
Final Single Point Energy	-1581.03657045
CPCM Dielectric	-0.03473914	Eh
Nuclear Repulsion	3061.26206483	Eh
Dispersion correction	-0.024543887	Eh

Report data

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