Flometoquin_CONF242_water

Title:	Flometoquin_CONF242_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348778
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_CONF242_water
F	6.881972	0.462027	1.241208
F	5.593125	0.889917	-0.431158
F	4.838355	1.057428	1.565691
O	-1.490838	1.963731	0.165126
O	0.419072	-2.581617	-1.103252
O	-0.482961	3.568632	-0.821530
O	5.341920	-0.965609	0.776878
O	-2.345872	2.736907	-1.772967
N	-4.490358	-0.836854	0.650190
C	-2.216864	-0.296094	0.026473
C	-3.263933	-1.217940	0.231388
C	-3.749830	1.451632	0.742970
C	-4.735289	0.426218	0.889763
C	-2.519584	1.052544	0.300303
C	-0.960242	-0.748071	-0.423171
C	-1.797924	-3.039469	-0.435123
C	-3.020644	-2.585469	-0.014643
C	-0.768788	-2.085583	-0.634818
C	-6.137959	0.770309	1.300360
C	-4.046718	2.887210	1.050252
C	-1.541557	-4.492596	-0.681708
C	-6.943334	1.370655	0.149783
C	1.607104	-2.129602	-0.600287
C	2.676483	-2.063505	-1.481659
C	1.776895	-1.814846	0.742449
C	-1.515990	2.768023	-0.905579
C	3.922354	-1.664314	-1.024927
C	3.020375	-1.406470	1.196466
C	4.077481	-1.328758	0.307465
C	-0.326480	4.528042	-1.874579
C	5.646437	0.340531	0.782895
H	-0.155926	-0.044506	-0.596389
H	-3.829546	-3.287037	0.147429
H	-6.624161	-0.143297	1.641400
H	-6.136190	1.460524	2.146097
H	-3.153777	3.432913	1.351386
H	-4.468663	3.401523	0.184896
H	-4.765801	2.980723	1.861665
H	-0.726532	-4.868555	-0.061577
H	-2.429814	-5.080007	-0.457081
H	-1.269532	-4.684678	-1.720616
H	-6.518211	2.309109	-0.205853
H	-6.988693	0.683616	-0.695701
H	-7.966031	1.573345	0.468102
H	2.538575	-2.326210	-2.522061
H	0.954372	-1.886541	1.441164
H	4.761244	-1.624419	-1.706408
H	3.160326	-1.173494	2.243419
H	0.563744	5.096307	-1.623647
H	-1.182943	5.198887	-1.924380
H	-0.183178	4.036247	-2.835748

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	1.323389
F2	C31	1.333639
F3	C31	1.334057
O4	C14	1.380888
O4	C26	1.339376
O5	C23	1.367008
O5	C18	1.369851
O6	C30	1.433132
O6	C26	1.309652
O7	C31	1.341182
O7	C29	1.396793
O8	C26	1.200847
N9	C13	1.308716
N9	C11	1.350829
C10	C14	1.409059
C10	C11	1.410015
C10	C15	1.409100
C11	C17	1.410623
C12	C14	1.367015
C12	C20	1.497815
C12	C13	1.429738
C13	C19	1.501490
C15	H32	1.082558
C15	C18	1.367621
C16	C21	1.496030
C16	C17	1.370388
C16	C18	1.417356
C17	H33	1.082953
C19	H34	1.089668
C19	H35	1.091637
C19	C22	1.527374
C20	H36	1.088952
C20	H38	1.088217
C20	H37	1.091511
C21	H41	1.090973
C21	H40	1.088352
C21	H39	1.090951
C22	H44	1.090101
C22	H42	1.089909
C22	H43	1.090378
C23	C25	1.389547
C23	C24	1.387356
C24	C27	1.385696
C24	H45	1.081882
C25	C28	1.385332
C25	H46	1.081613
C27	H47	1.081547
C27	C29	1.382726
C28	H48	1.081654
C28	C29	1.383414
C30	H51	1.089148
C30	H50	1.089056
C30	H49	1.085537

Solvation input


CPCM Dielectric	-0.03356881Eh
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	-1581.01140848	Eh
Nuclear Repulsion	3071.25747417	Eh
Electronic Energy	-4652.26888265	Eh
One Electron Energy	-8272.15100008	Eh
Two Electron Energy	3619.88211743	Eh
Potential Energy	-3155.77101233	Eh
Kinetic Energy	1574.75960385	Eh
Virial Ratio	2.00397001
Dispersion correction	-0.024591240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.50774	57.42326	-0.08448
y	2.45449	-1.58352	0.87097
z	-5.03556	5.09540	0.05984
μ [Debye]			2.22941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01140848	Eh
Final Single Point Energy	-1581.03599972
CPCM Dielectric	-0.03356881	Eh
Nuclear Repulsion	3071.25747417	Eh
Dispersion correction	-0.024591240	Eh

Report data

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