Flometoquin_CONF333_water

Title:	Flometoquin_CONF333_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348766
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_CONF333_water
F	7.292530	-0.658094	-1.736037
F	6.219005	-2.374385	-0.999793
F	5.388660	-1.196620	-2.585045
O	-2.905501	2.078063	1.673063
O	0.563823	-1.603385	1.460672
O	-1.692392	3.669617	2.417822
O	5.532273	-0.302787	-0.549648
O	-1.560781	3.164167	0.226466
N	-4.144708	-0.622019	-1.206576
C	-2.514930	0.067500	0.440684
C	-2.983139	-0.824591	-0.545105
C	-4.488476	1.421522	0.022951
C	-4.868716	0.432850	-0.938387
C	-3.315890	1.202921	0.686421
C	-1.302808	-0.206396	1.105392
C	-1.029859	-2.236953	-0.220051
C	-2.216765	-1.968643	-0.852089
C	-0.594852	-1.324332	0.771175
C	-6.173450	0.557266	-1.669869
C	-5.337813	2.632470	0.255058
C	-0.222134	-3.453933	-0.544453
C	-7.321459	-0.074467	-0.883080
C	1.761446	-1.254572	0.905699
C	1.879728	-0.470306	-0.234659
C	2.896424	-1.719436	1.561707
C	-1.997590	3.002606	1.332839
C	3.141063	-0.166934	-0.728431
C	4.151863	-1.411979	1.069892
C	4.261926	-0.644346	-0.077536
C	-0.706509	4.700851	2.287823
C	6.087989	-1.126000	-1.451103
H	-0.925208	0.443008	1.885047
H	-2.590719	-2.646531	-1.609383
H	-6.402331	1.602937	-1.879193
H	-6.078399	0.053893	-2.632184
H	-6.365487	2.355429	0.489637
H	-4.973942	3.248362	1.073534
H	-5.371367	3.258920	-0.637713
H	-0.748279	-4.081778	-1.260876
H	0.743633	-3.192924	-0.981461
H	-0.021587	-4.053256	0.344395
H	-7.462511	0.400981	0.088279
H	-8.257170	0.018195	-1.434353
H	-7.139953	-1.135517	-0.710869
H	1.009001	-0.085732	-0.748653
H	2.796557	-2.320552	2.455975
H	3.234661	0.452108	-1.610735
H	5.035256	-1.762759	1.586621
H	-0.595325	5.126464	3.280034
H	-1.035230	5.474965	1.596388
H	0.247444	4.290136	1.960738

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	1.323270
F2	C31	1.333908
F3	C31	1.334119
O4	C14	1.381215
O4	C26	1.339714
O5	C23	1.365272
O5	C18	1.376882
O6	C26	1.309671
O6	C30	1.432588
O7	C31	1.341313
O7	C29	1.397617
O8	C26	1.200402
N9	C13	1.307234
N9	C11	1.351970
C10	C11	1.409548
C10	C15	1.409289
C10	C14	1.411065
C11	C17	1.410824
C12	C14	1.364894
C12	C20	1.497211
C12	C13	1.430463
C13	C19	1.500958
C15	H32	1.082668
C15	C18	1.364802
C16	C21	1.496227
C16	C18	1.415852
C16	C17	1.371207
C17	H33	1.082990
C19	H34	1.090702
C19	H35	1.090169
C19	C22	1.528414
C20	H36	1.089905
C20	H38	1.091149
C20	H37	1.087027
C21	H41	1.090623
C21	H39	1.088246
C21	H40	1.091699
C22	H43	1.089974
C22	H42	1.090635
C22	H44	1.090151
C23	C25	1.390906
C23	C24	1.389057
C24	H45	1.081782
C24	C27	1.388096
C25	C28	1.382946
C25	H46	1.082141
C27	H47	1.081866
C27	C29	1.381275
C28	H48	1.081868
C28	C29	1.384906
C30	H49	1.085353
C30	H51	1.088897
C30	H50	1.088757

Solvation input


CPCM Dielectric	-0.03341609Eh
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	-1581.01204739	Eh
Nuclear Repulsion	3048.06139626	Eh
Electronic Energy	-4629.07344365	Eh
One Electron Energy	-8225.73675362	Eh
Two Electron Energy	3596.66330997	Eh
Potential Energy	-3155.76917970	Eh
Kinetic Energy	1574.75713231	Eh
Virial Ratio	2.00397199
Dispersion correction	-0.025067936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.80035	58.66578	-1.13458
y	11.14764	-10.00452	1.14312
z	6.38151	-5.28950	1.09201
μ [Debye]			4.94605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01204739	Eh
Final Single Point Energy	-1581.03711532
CPCM Dielectric	-0.03341609	Eh
Nuclear Repulsion	3048.06139626	Eh
Dispersion correction	-0.025067936	Eh

Report data

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