Flometoquin_CONF332_water

Title:	Flometoquin_CONF332_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348767
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_CONF332_water
F	7.366759	-0.548393	-1.578031
F	6.272414	-2.309251	-0.992125
F	5.529499	-1.068534	-2.572107
O	-2.882556	2.069731	1.664784
O	0.551009	-1.648618	1.427100
O	-1.660843	3.666398	2.385201
O	5.532703	-0.266660	-0.492370
O	-1.536228	3.129870	0.200583
N	-4.173023	-0.624330	-1.197835
C	-2.520745	0.053176	0.432389
C	-3.006583	-0.836001	-0.547615
C	-4.486375	1.424318	0.031045
C	-4.885129	0.437408	-0.924662
C	-3.309777	1.195675	0.684217
C	-1.304439	-0.230262	1.085860
C	-1.062055	-2.264166	-0.239732
C	-2.252933	-1.986897	-0.860419
C	-0.609078	-1.354645	0.746004
C	-6.196300	0.572475	-1.642924
C	-5.321037	2.644777	0.267536
C	-0.268434	-3.489368	-0.567487
C	-7.342704	-0.043261	-0.841029
C	1.751422	-1.295383	0.881367
C	1.878286	-0.497775	-0.248649
C	2.882299	-1.767892	1.539592
C	-1.971090	2.985967	1.310273
C	3.143672	-0.176496	-0.721557
C	4.141327	-1.442324	1.069173
C	4.260445	-0.651069	-0.061541
C	-0.664335	4.685544	2.239527
C	6.152815	-1.042851	-1.392466
H	-0.915405	0.416480	1.862106
H	-2.640117	-2.663244	-1.612417
H	-6.416364	1.619724	-1.853991
H	-6.117369	0.064585	-2.604280
H	-6.347543	2.379337	0.520230
H	-4.938684	3.263473	1.075378
H	-5.362859	3.264923	-0.629283
H	-0.072118	-4.091037	0.320827
H	-0.803395	-4.111427	-1.282409
H	0.698964	-3.238278	-1.006663
H	-7.468701	0.439310	0.128861
H	-8.283100	0.056037	-1.383153
H	-7.170457	-1.105164	-0.664607
H	1.010789	-0.111159	-0.766655
H	2.776326	-2.384535	2.422590
H	3.243370	0.458898	-1.591508
H	5.020586	-1.794481	1.592106
H	-0.549135	5.125416	3.225075
H	-0.984636	5.452203	1.535664
H	0.285490	4.259461	1.919533

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	1.323852
F2	C31	1.333546
F3	C31	1.334442
O4	C26	1.340126
O4	C14	1.381305
O5	C23	1.365134
O5	C18	1.376994
O6	C26	1.309469
O6	C30	1.432797
O7	C31	1.340591
O7	C29	1.397149
O8	C26	1.200510
N9	C13	1.307290
N9	C11	1.352099
C10	C15	1.409525
C10	C11	1.409639
C10	C14	1.411132
C11	C17	1.410814
C12	C20	1.497367
C12	C14	1.365025
C12	C13	1.430515
C13	C19	1.501104
C15	H32	1.082673
C15	C18	1.365015
C16	C17	1.371248
C16	C21	1.496121
C16	C18	1.415660
C17	H33	1.082986
C19	H34	1.090737
C19	C22	1.528531
C19	H35	1.090132
C20	H36	1.089967
C20	H38	1.091153
C20	H37	1.087008
C21	H39	1.090710
C21	H40	1.088234
C21	H41	1.091687
C22	H42	1.090613
C22	H44	1.090152
C22	H43	1.090001
C23	C25	1.391189
C23	C24	1.388960
C24	H45	1.081829
C24	C27	1.388547
C25	C28	1.382910
C25	H46	1.082203
C27	H47	1.081887
C27	C29	1.381312
C28	H48	1.081929
C28	C29	1.385203
C30	H50	1.088936
C30	H49	1.085386
C30	H51	1.089087

Solvation input


CPCM Dielectric	-0.03350135Eh
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	-1581.01206812	Eh
Nuclear Repulsion	3044.83302400	Eh
Electronic Energy	-4625.84509213	Eh
One Electron Energy	-8219.27857066	Eh
Two Electron Energy	3593.43347853	Eh
Potential Energy	-3155.75685178	Eh
Kinetic Energy	1574.74478366	Eh
Virial Ratio	2.00397987
Dispersion correction	-0.025015658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.33846	59.19350	-1.14496
y	10.65096	-9.51936	1.13160
z	6.09287	-5.01105	1.08181
μ [Debye]			4.92990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01206812	Eh
Final Single Point Energy	-1581.03708378
CPCM Dielectric	-0.03350135	Eh
Nuclear Repulsion	3044.833024	Eh
Dispersion correction	-0.025015658	Eh

Report data

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