Flometoquin_CONF187_water

Title:	Flometoquin_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348783
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_CONF187_water
F	7.133837	0.064237	1.259569
F	6.106546	0.309357	-0.616544
F	5.218285	1.045230	1.186968
O	-1.531800	2.096906	0.193583
O	0.419662	-2.438729	-1.083353
O	-0.446943	3.705410	-0.699606
O	5.399367	-1.157826	0.905448
O	-2.315856	2.983521	-1.726027
N	-4.572062	-0.697271	0.421339
C	-2.259890	-0.153966	-0.043800
C	-3.321613	-1.073897	0.070755
C	-3.822363	1.578151	0.638845
C	-4.822162	0.554709	0.689726
C	-2.572208	1.190681	0.251585
C	-0.980858	-0.602418	-0.430647
C	-1.827158	-2.887206	-0.550666
C	-3.071385	-2.435006	-0.196666
C	-0.781748	-1.936319	-0.662151
C	-6.226638	0.933202	1.067011
C	-4.166349	2.993214	0.982483
C	-1.569346	-4.336180	-0.821670
C	-7.247518	-0.184387	0.968283
C	1.612211	-2.035544	-0.555105
C	2.721700	-2.182669	-1.378391
C	1.761172	-1.579673	0.749267
C	-1.504318	2.945858	-0.842218
C	3.985135	-1.875108	-0.902514
C	3.025266	-1.254613	1.218769
C	4.123947	-1.406359	0.392258
C	-0.249313	4.725794	-1.686762
C	5.943420	0.047915	0.681103
H	-0.165564	0.101094	-0.540596
H	-3.893775	-3.133976	-0.105765
H	-6.216980	1.332306	2.086633
H	-6.540674	1.773510	0.440404
H	-4.735131	3.467063	0.180003
H	-4.783687	3.037523	1.878967
H	-3.287735	3.605655	1.173172
H	-0.803353	-4.741157	-0.158741
H	-2.477762	-4.917546	-0.674848
H	-1.229791	-4.503282	-1.845009
H	-8.231305	0.193832	1.244779
H	-7.319342	-0.580627	-0.044101
H	-7.013201	-1.013480	1.634221
H	2.599920	-2.551853	-2.388381
H	0.911395	-1.478880	1.410813
H	4.848260	-2.018012	-1.538549
H	3.146278	-0.910920	2.237629
H	-0.128476	4.295409	-2.679498
H	0.664501	5.236732	-1.400829
H	-1.076083	5.434421	-1.686750

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	1.323625
F2	C31	1.333735
F3	C31	1.332801
O4	C26	1.339537
O4	C14	1.380962
O5	C23	1.365202
O5	C18	1.368654
O6	C30	1.433429
O6	C26	1.309694
O7	C31	1.341691
O7	C29	1.397079
O8	C26	1.200471
N9	C13	1.304621
N9	C11	1.352176
C10	C11	1.409486
C10	C14	1.411691
C10	C15	1.409497
C11	C17	1.409520
C12	C13	1.431650
C12	C20	1.496268
C12	C14	1.364914
C13	C19	1.502715
C15	H32	1.082461
C15	C18	1.368404
C16	C21	1.496474
C16	C17	1.370366
C16	C18	1.417567
C17	H33	1.083119
C19	H34	1.094991
C19	H35	1.094245
C19	C22	1.516888
C20	H37	1.089382
C20	H38	1.087846
C20	H36	1.091797
C21	H41	1.091074
C21	H40	1.088468
C21	H39	1.090975
C22	H44	1.088932
C22	H42	1.089650
C22	H43	1.089535
C23	C25	1.389746
C23	C24	1.389392
C24	C27	1.384673
C24	H45	1.082223
C25	C28	1.387094
C25	H46	1.081630
C27	H47	1.081641
C27	C29	1.383990
C28	C29	1.383202
C28	H48	1.082056
C30	H49	1.088741
C30	H51	1.088899
C30	H50	1.085298

Solvation input


CPCM Dielectric	-0.03312389Eh
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	-1581.01106876	Eh
Nuclear Repulsion	3047.38903391	Eh
Electronic Energy	-4628.40010268	Eh
One Electron Energy	-8224.48238765	Eh
Two Electron Energy	3596.08228498	Eh
Potential Energy	-3155.75217127	Eh
Kinetic Energy	1574.74110251	Eh
Virial Ratio	2.00398159
Dispersion correction	-0.023983310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.36801	60.12947	-0.23854
y	1.40534	-0.46223	0.94311
z	-2.34657	2.56285	0.21627
μ [Debye]			2.53306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01106876	Eh
Final Single Point Energy	-1581.03505207
CPCM Dielectric	-0.03312389	Eh
Nuclear Repulsion	3047.38903391	Eh
Dispersion correction	-0.023983310	Eh

Report data

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