Flometoquin_CONF179_water

Title:	Flometoquin_CONF179_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348786
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_CONF179_water
F	6.693745	-1.609728	0.198035
F	7.265583	0.090816	1.390164
F	5.828410	-1.328613	2.137840
O	-1.843768	2.307636	-0.019222
O	0.509468	-2.099582	-1.072033
O	-0.905741	3.904616	-1.082526
O	5.304823	0.104623	0.512917
O	-2.577620	2.788121	-2.096403
N	-4.577236	-0.750622	0.512732
C	-2.346632	-0.021209	-0.077987
C	-3.304195	-1.029838	0.151076
C	-4.061358	1.599414	0.503931
C	-4.949735	0.489253	0.674079
C	-2.784687	1.305486	0.122834
C	-1.044007	-0.369398	-0.486567
C	-1.651426	-2.729966	-0.385121
C	-2.921601	-2.377216	-0.009808
C	-0.718992	-1.691196	-0.627588
C	-6.377427	0.759113	1.057491
C	-4.543007	2.998687	0.724282
C	-1.248242	-4.162082	-0.546479
C	-7.279658	-0.459983	1.097098
C	1.664055	-1.516008	-0.634603
C	1.818321	-1.010891	0.650588
C	2.724851	-1.503069	-1.530155
C	-1.841405	2.991928	-1.170252
C	3.043671	-0.490463	1.035685
C	3.951600	-0.990721	-1.141269
C	4.096224	-0.485427	0.138158
C	-0.739529	4.766401	-2.214924
C	6.247806	-0.683208	1.048957
H	-0.309352	0.399991	-0.687432
H	-3.661034	-3.145795	0.178274
H	-6.386891	1.255784	2.033721
H	-6.789310	1.498619	0.363844
H	-5.204489	3.315986	-0.084312
H	-5.113327	3.074315	1.649626
H	-3.730850	3.718894	0.789219
H	-0.948988	-4.385024	-1.571817
H	-0.405350	-4.418817	0.096918
H	-2.075783	-4.821572	-0.291677
H	-6.944278	-1.194819	1.827604
H	-8.290340	-0.158143	1.372456
H	-7.337045	-0.955016	0.128140
H	1.001522	-1.020680	1.359729
H	2.594021	-1.896255	-2.529662
H	3.165795	-0.085757	2.031498
H	4.774033	-0.966944	-1.843633
H	0.070300	5.440329	-1.954315
H	-1.643788	5.342993	-2.404247
H	-0.467178	4.199480	-3.103818

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	1.334679
F2	C31	1.323407
F3	C31	1.333457
O4	C26	1.339078
O4	C14	1.381960
O5	C18	1.368731
O5	C23	1.365641
O6	C30	1.432699
O6	C26	1.310024
O7	C29	1.396179
O7	C31	1.340609
O8	C26	1.200544
N9	C13	1.304637
N9	C11	1.352549
C10	C11	1.409514
C10	C14	1.411503
C10	C15	1.408902
C11	C17	1.409854
C12	C20	1.496164
C12	C14	1.364374
C12	C13	1.431999
C13	C19	1.502709
C15	H32	1.082601
C15	C18	1.368456
C16	C21	1.496513
C16	C17	1.370634
C16	C18	1.416780
C17	H33	1.082982
C19	H35	1.094378
C19	H34	1.095352
C19	C22	1.517163
C20	H38	1.087435
C20	H37	1.089608
C20	H36	1.091816
C21	H40	1.091027
C21	H39	1.091134
C21	H41	1.088428
C22	H42	1.089083
C22	H43	1.090141
C22	H44	1.089601
C23	C25	1.388333
C23	C24	1.389481
C24	H45	1.081729
C24	C27	1.385867
C25	H46	1.082001
C25	C28	1.385152
C27	C29	1.383274
C27	H47	1.081825
C28	H48	1.081793
C28	C29	1.383174
C30	H51	1.088902
C30	H49	1.085320
C30	H50	1.089030

Solvation input


CPCM Dielectric	-0.03376354Eh
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	-1581.01167954	Eh
Nuclear Repulsion	3033.21159361	Eh
Electronic Energy	-4614.22327315	Eh
One Electron Energy	-8196.10511752	Eh
Two Electron Energy	3581.88184437	Eh
Potential Energy	-3155.76425590	Eh
Kinetic Energy	1574.75257636	Eh
Virial Ratio	2.00397466
Dispersion correction	-0.024055810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.25629	62.81583	-0.44045
y	7.71246	-6.36650	1.34596
z	-5.82422	5.80820	-0.01602
μ [Debye]			3.59992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01167954	Eh
Final Single Point Energy	-1581.03573535
CPCM Dielectric	-0.03376354	Eh
Nuclear Repulsion	3033.21159361	Eh
Dispersion correction	-0.024055810	Eh

Report data

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