Flometoquin_CONF402_water

Title:	Flometoquin_CONF402_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348739
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_CONF402_water
F	5.137704	-3.228378	1.716925
F	6.264890	-2.859468	-0.063728
F	7.144042	-2.450061	1.860683
O	-2.729034	2.808583	0.255053
O	1.030423	0.044429	-1.683001
O	-2.403128	4.724690	-0.629397
O	5.603351	-1.121955	1.164713
O	-3.407508	3.135343	-1.869613
N	-3.983728	-1.133525	0.250806
C	-2.285270	0.514924	-0.242640
C	-2.757114	-0.813125	-0.219315
C	-4.419779	1.193555	0.698537
C	-4.773921	-0.192435	0.697289
C	-3.175725	1.501738	0.228978
C	-0.986826	0.782878	-0.719975
C	-0.667200	-1.590269	-1.193126
C	-1.925608	-1.842194	-0.709647
C	-0.216642	-0.246692	-1.177257
C	-6.094243	-0.629585	1.261986
C	-5.388274	2.233923	1.168333
C	0.200809	-2.685515	-1.729849
C	-6.016843	-0.840214	2.773844
C	2.127047	-0.252293	-0.925848
C	3.353345	-0.217367	-1.579803
C	2.057555	-0.558502	0.427073
C	-2.895657	3.533478	-0.859389
C	4.512652	-0.511225	-0.885256
C	3.220682	-0.862275	1.119252
C	4.432260	-0.843784	0.456415
C	-2.466652	5.670004	-1.703761
C	6.020991	-2.396037	1.163225
H	-0.584012	1.787668	-0.725037
H	-2.308154	-2.855378	-0.702202
H	-6.873013	0.098621	1.030991
H	-6.381588	-1.565576	0.782836
H	-4.954641	3.230609	1.190769
H	-6.261444	2.270739	0.514987
H	-5.749836	2.016390	2.173234
H	-0.359496	-3.615990	-1.799955
H	0.583479	-2.448053	-2.722997
H	1.063994	-2.869716	-1.087486
H	-6.983582	-1.157823	3.164283
H	-5.286878	-1.609991	3.024555
H	-5.732011	0.071666	3.299545
H	3.399674	0.034553	-2.631095
H	1.114114	-0.568817	0.956228
H	5.468462	-0.475606	-1.390674
H	3.171305	-1.098778	2.173854
H	-1.899005	5.322183	-2.565498
H	-2.017822	6.580326	-1.319406
H	-3.497581	5.867769	-1.992957

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	1.334006
F2	C31	1.334042
F3	C31	1.323106
O4	C14	1.381324
O4	C26	1.339857
O5	C23	1.365250
O5	C18	1.376844
O6	C30	1.432450
O6	C26	1.309377
O7	C29	1.396610
O7	C31	1.340787
O8	C26	1.200440
N9	C11	1.352129
N9	C13	1.307441
C10	C11	1.409573
C10	C14	1.410367
C10	C15	1.409115
C11	C17	1.410961
C12	C14	1.364966
C12	C20	1.497016
C12	C13	1.430520
C13	C19	1.501077
C15	H32	1.082538
C15	C18	1.364663
C16	C17	1.371426
C16	C21	1.497022
C16	C18	1.417199
C17	H33	1.083023
C19	H34	1.090929
C19	C22	1.528421
C19	H35	1.090060
C20	H36	1.087163
C20	H37	1.091166
C20	H38	1.089896
C21	H40	1.090490
C21	H39	1.088412
C21	H41	1.091627
C22	H44	1.090420
C22	H43	1.090074
C22	H42	1.089909
C23	C25	1.388880
C23	C24	1.390210
C24	H45	1.082047
C24	C27	1.383019
C25	H46	1.081754
C25	C28	1.387175
C27	C29	1.384608
C27	H47	1.081799
C28	C29	1.381165
C28	H48	1.081923
C30	H50	1.085294
C30	H51	1.088834
C30	H49	1.088941

Solvation input


CPCM Dielectric	-0.03423615Eh
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	-1581.01177131	Eh
Nuclear Repulsion	3025.95293939	Eh
Electronic Energy	-4606.96471070	Eh
One Electron Energy	-8181.47805330	Eh
Two Electron Energy	3574.51334261	Eh
Potential Energy	-3155.78091839	Eh
Kinetic Energy	1574.76914708	Eh
Virial Ratio	2.00396415
Dispersion correction	-0.024982093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.73245	57.73360	-0.99885
y	16.65675	-15.01237	1.64438
z	-2.15481	2.39118	0.23638
μ [Debye]			4.92712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01177131	Eh
Final Single Point Energy	-1581.0367534
CPCM Dielectric	-0.03423615	Eh
Nuclear Repulsion	3025.95293939	Eh
Dispersion correction	-0.024982093	Eh

Report data

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