Flometoquin_CONF47_water

Title:	Flometoquin_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348735
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_CONF47_water
F	6.453155	0.011412	1.306880
F	6.319844	-1.268239	-0.411578
F	7.021666	0.761574	-0.618464
O	-1.910624	1.907821	0.834406
O	0.377172	-2.621139	0.222332
O	-0.468299	3.462183	0.573478
O	4.924003	0.458918	-0.249151
O	-1.539169	2.686271	-1.248769
N	-4.754511	-0.786734	-0.491309
C	-2.470069	-0.304109	0.141596
C	-3.479671	-1.186941	-0.291917
C	-4.156621	1.445893	0.178767
C	-5.086192	0.459551	-0.271852
C	-2.869137	1.028711	0.366167
C	-1.152486	-0.772823	0.321252
C	-1.861568	-3.000491	-0.377165
C	-3.139253	-2.534632	-0.536907
C	-0.867743	-2.084370	0.055577
C	-6.528359	0.820638	-0.482645
C	-4.574789	2.868018	0.392054
C	-1.506532	-4.428624	-0.648113
C	-7.341652	0.683738	0.803715
C	1.487644	-1.823404	0.113848
C	1.724122	-1.072157	-1.029636
C	2.401584	-1.833695	1.152917
C	-1.315714	2.697871	-0.068988
C	2.891626	-0.336412	-1.130576
C	3.571143	-1.092626	1.056970
C	3.804223	-0.352427	-0.088672
C	0.291728	4.385593	-0.215167
C	6.151230	-0.016094	0.006140
H	-0.379289	-0.099609	0.668189
H	-3.919009	-3.207967	-0.870811
H	-6.617871	1.836545	-0.870044
H	-6.941538	0.155353	-1.241143
H	-4.675356	3.390954	-0.561142
H	-5.538000	2.930472	0.895492
H	-3.863373	3.424499	0.998379
H	-2.380346	-4.980524	-0.989347
H	-0.736888	-4.512992	-1.416795
H	-1.125145	-4.928017	0.243967
H	-7.312654	-0.340296	1.176488
H	-6.967577	1.335492	1.594186
H	-8.385076	0.944797	0.626765
H	1.013387	-1.066094	-1.845930
H	2.208359	-2.418745	2.042265
H	3.091716	0.245255	-2.020670
H	4.261649	-1.098303	1.888650
H	0.914572	3.862385	-0.939427
H	0.924949	4.918854	0.486753
H	-0.358894	5.093674	-0.726337

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	1.335605
F2	C31	1.330709
F3	C31	1.323842
O4	C14	1.382328
O4	C26	1.339484
O5	C23	1.371604
O5	C18	1.365922
O6	C30	1.432581
O6	C26	1.309598
O7	C29	1.392100
O7	C31	1.340483
O8	C26	1.200812
N9	C13	1.308205
N9	C11	1.350977
C10	C15	1.409962
C10	C11	1.409476
C10	C14	1.409289
C11	C17	1.411444
C12	C20	1.497597
C12	C14	1.366300
C12	C13	1.428296
C13	C19	1.501554
C15	C18	1.368144
C15	H32	1.082320
C16	C17	1.369314
C16	C21	1.496338
C16	C18	1.419236
C17	H33	1.083001
C19	H34	1.090943
C19	H35	1.090248
C19	C22	1.528041
C20	H37	1.088635
C20	H38	1.087848
C20	H36	1.091860
C21	H39	1.088386
C21	H40	1.091028
C21	H41	1.091172
C22	H42	1.090159
C22	H43	1.090669
C22	H44	1.090044
C23	C24	1.388470
C23	C25	1.383856
C24	H45	1.082366
C24	C27	1.383682
C25	C28	1.387897
C25	H46	1.081924
C27	C29	1.385155
C27	H47	1.081961
C28	C29	1.383733
C28	H48	1.080982
C30	H50	1.085370
C30	H49	1.089144
C30	H51	1.089028

Solvation input


CPCM Dielectric	-0.03334603Eh
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	-1581.01047270	Eh
Nuclear Repulsion	3068.69828710	Eh
Electronic Energy	-4649.70875980	Eh
One Electron Energy	-8266.87992600	Eh
Two Electron Energy	3617.17116620	Eh
Potential Energy	-3155.76564725	Eh
Kinetic Energy	1574.75517455	Eh
Virial Ratio	2.00397224
Dispersion correction	-0.024746095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.08684	61.94743	-0.13942
y	5.61659	-4.55061	1.06597
z	-0.80590	1.28627	0.48037
μ [Debye]			2.99295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.0104727	Eh
Final Single Point Energy	-1581.03521879
CPCM Dielectric	-0.03334603	Eh
Nuclear Repulsion	3068.6982871	Eh
Dispersion correction	-0.024746095	Eh

Report data

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