Flometoquin_CONF248_water

Title:	Flometoquin_CONF248_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348776
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_CONF248_water
F	5.218234	1.231976	0.006269
F	4.096144	1.221699	1.829737
F	6.228078	0.922229	1.882189
O	-1.392381	1.929807	0.019367
O	0.413725	-2.667231	-1.184790
O	-0.156693	3.334841	-1.015396
O	5.013517	-0.686144	1.122819
O	-2.038267	2.622311	-2.025961
N	-4.535601	-0.748929	0.266164
C	-2.205580	-0.296820	-0.197101
C	-3.304042	-1.174449	-0.093260
C	-3.698366	1.500028	0.472518
C	-4.732386	0.514801	0.539846
C	-2.463706	1.059198	0.091235
C	-0.942452	-0.793947	-0.571540
C	-1.879073	-3.038789	-0.737453
C	-3.106414	-2.541325	-0.382314
C	-0.793880	-2.131451	-0.818417
C	-6.117675	0.906916	0.968067
C	-3.978602	2.940085	0.773179
C	-1.673391	-4.492485	-1.027545
C	-6.282138	0.849050	2.486732
C	1.547979	-2.176370	-0.591942
C	2.627019	-1.862486	-1.402846
C	1.630559	-2.036014	0.788493
C	-1.262718	2.640017	-1.109750
C	3.793398	-1.369702	-0.834162
C	2.787170	-1.530968	1.354792
C	3.849721	-1.187537	0.535358
C	0.183828	4.161743	-2.135389
C	5.125743	0.650404	1.203656
H	-0.096249	-0.123699	-0.653021
H	-3.955463	-3.209170	-0.304025
H	-6.361802	1.907492	0.608628
H	-6.828048	0.222027	0.504376
H	-3.069929	3.515212	0.938242
H	-4.523144	3.410566	-0.047696
H	-4.589980	3.047327	1.667724
H	-2.603832	-5.042527	-0.900332
H	-1.327617	-4.655581	-2.049512
H	-0.930023	-4.934536	-0.362641
H	-6.105988	-0.159808	2.860011
H	-5.589481	1.518730	2.998024
H	-7.293416	1.138775	2.772153
H	2.559539	-1.994563	-2.474881
H	0.797403	-2.309176	1.423492
H	4.641231	-1.130306	-1.462244
H	2.861576	-1.418163	2.428325
H	-0.578361	4.919421	-2.311427
H	0.328201	3.563961	-3.034160
H	1.118753	4.644704	-1.869239

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	1.334360
F2	C31	1.333578
F3	C31	1.322663
O4	C26	1.340193
O4	C14	1.382339
O5	C23	1.370746
O5	C18	1.370985
O6	C26	1.309570
O6	C30	1.433215
O7	C31	1.343685
O7	C29	1.396756
O8	C26	1.200513
N9	C13	1.307914
N9	C11	1.351662
C10	C11	1.409835
C10	C14	1.410160
C10	C15	1.408131
C11	C17	1.411013
C12	C20	1.497562
C12	C14	1.365318
C12	C13	1.429826
C13	C19	1.502050
C15	H32	1.082558
C15	C18	1.368188
C16	C21	1.496560
C16	C17	1.371116
C16	C18	1.416849
C17	H33	1.083065
C19	C22	1.528640
C19	H34	1.090847
C19	H35	1.090281
C20	H36	1.087981
C20	H38	1.088804
C20	H37	1.091657
C21	H40	1.091135
C21	H39	1.088324
C21	H41	1.090918
C22	H43	1.090717
C22	H44	1.089995
C22	H42	1.090028
C23	C24	1.385791
C23	C25	1.390007
C24	H45	1.082246
C24	C27	1.388048
C25	C28	1.383299
C25	H46	1.082585
C27	H47	1.081951
C27	C29	1.382730
C28	C29	1.385075
C28	H48	1.082005
C30	H51	1.085436
C30	H50	1.089025
C30	H49	1.089035

Solvation input


CPCM Dielectric	-0.03419054Eh
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	-1581.01135250	Eh
Nuclear Repulsion	3103.93897679	Eh
Electronic Energy	-4684.95032929	Eh
One Electron Energy	-8337.57762049	Eh
Two Electron Energy	3652.62729120	Eh
Potential Energy	-3155.75266205	Eh
Kinetic Energy	1574.74130955	Eh
Virial Ratio	2.00398163
Dispersion correction	-0.024742319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.20814	52.38732	0.17918
y	-0.92774	1.61658	0.68884
z	-3.44834	3.50416	0.05582
μ [Debye]			1.81471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.0113525	Eh
Final Single Point Energy	-1581.03609482
CPCM Dielectric	-0.03419054	Eh
Nuclear Repulsion	3103.93897679	Eh
Dispersion correction	-0.024742319	Eh

Report data

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