Flometoquin_CONF350_water

Title:	Flometoquin_CONF350_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348755
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_CONF350_water
F	6.362104	-2.077677	0.386801
F	7.205217	-0.423092	1.471827
F	5.358366	-1.320782	2.121891
O	-2.896875	2.298607	-1.490433
O	0.546104	-1.389210	-1.864930
O	-1.670895	3.040282	0.182706
O	5.441548	-0.050591	0.294882
O	-1.605145	4.052415	-1.824581
N	-4.150708	-0.809125	0.941836
C	-2.528776	0.111928	-0.598140
C	-2.999083	-0.919513	0.239215
C	-4.466083	1.413706	0.068742
C	-4.853419	0.287347	0.865719
C	-3.311455	1.285907	-0.644228
C	-1.323663	-0.061554	-1.305472
C	-1.059027	-2.276206	-0.317590
C	-2.243423	-2.104645	0.353524
C	-0.621421	-1.221826	-1.152922
C	-6.125981	0.375531	1.658594
C	-5.298814	2.655747	0.057621
C	-0.250989	-3.528667	-0.186876
C	-6.486663	-0.864711	2.453954
C	1.726302	-1.044578	-1.271010
C	2.881155	-1.336875	-1.989301
C	1.807922	-0.424961	-0.030310
C	-2.004283	3.206652	-1.073331
C	4.120242	-1.018875	-1.463326
C	3.052474	-0.110299	0.496217
C	4.193553	-0.412425	-0.220620
C	-0.693711	3.938535	0.724898
C	6.070740	-0.959667	1.053644
H	-0.942033	0.705038	-1.968042
H	-2.618100	-2.890171	0.998086
H	-6.055676	1.236676	2.331117
H	-6.943132	0.623475	0.974054
H	-5.365115	3.085961	1.058397
H	-4.904671	3.422720	-0.603912
H	-6.319093	2.440532	-0.262642
H	-0.769774	-4.257078	0.433037
H	-0.059637	-3.988432	-1.156953
H	0.719367	-3.334169	0.273746
H	-5.727018	-1.111704	3.194224
H	-7.423016	-0.697421	2.986288
H	-6.623757	-1.734711	1.812994
H	2.809583	-1.811385	-2.959061
H	0.921694	-0.177303	0.537979
H	5.017726	-1.234198	-2.027807
H	3.116655	0.381664	1.457487
H	-0.543731	3.621715	1.752009
H	-1.056981	4.964218	0.709781
H	0.246210	3.865628	0.180852

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	1.333986
F2	C31	1.322811
F3	C31	1.333804
O4	C26	1.339866
O4	C14	1.383293
O5	C18	1.377711
O5	C23	1.365423
O6	C26	1.310136
O6	C30	1.433778
O7	C29	1.397912
O7	C31	1.340903
O8	C26	1.199584
N9	C11	1.353552
N9	C13	1.304549
C10	C11	1.409334
C10	C15	1.408088
C10	C14	1.411714
C11	C17	1.410187
C12	C20	1.495403
C12	C14	1.363020
C12	C13	1.433139
C13	C19	1.501946
C15	H32	1.082730
C15	C18	1.364788
C16	C17	1.372086
C16	C18	1.414566
C16	C21	1.496219
C17	H33	1.083002
C19	H34	1.094898
C19	H35	1.094444
C19	C22	1.516868
C20	H36	1.091344
C20	H38	1.090805
C20	H37	1.086840
C21	H41	1.091601
C21	H39	1.088123
C21	H40	1.090435
C22	H42	1.089066
C22	H43	1.090010
C22	H44	1.089277
C23	C24	1.391066
C23	C25	1.389217
C24	C27	1.383152
C24	H45	1.081997
C25	H46	1.081521
C25	C28	1.387499
C27	C29	1.384729
C27	H47	1.081887
C28	C29	1.381013
C28	H48	1.081752
C30	H50	1.088218
C30	H49	1.085277
C30	H51	1.088464

Solvation input


CPCM Dielectric	-0.03563715Eh
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	-1581.00972894	Eh
Nuclear Repulsion	3073.85603872	Eh
Electronic Energy	-4654.86576766	Eh
One Electron Energy	-8276.35205221	Eh
Two Electron Energy	3621.48628455	Eh
Potential Energy	-3155.77112349	Eh
Kinetic Energy	1574.76139455	Eh
Virial Ratio	2.00396780
Dispersion correction	-0.025486012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.83591	56.71499	-1.12092
y	6.19375	-5.85912	0.33463
z	5.51634	-4.12933	1.38701
μ [Debye]			4.61197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00972894	Eh
Final Single Point Energy	-1581.03521495
CPCM Dielectric	-0.03563715	Eh
Nuclear Repulsion	3073.85603872	Eh
Dispersion correction	-0.025486012	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License