Flometoquin_CONF401_water

Title:	Flometoquin_CONF401_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348740
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_CONF401_water
F	6.406003	-2.736872	-0.403644
F	7.175564	-2.761950	1.607299
F	5.181174	-3.464669	1.192576
O	-2.924470	2.857844	0.324322
O	1.049681	0.289658	-1.418445
O	-2.509822	4.736826	-0.609159
O	5.674693	-1.293032	1.128912
O	-3.327433	3.071380	-1.884558
N	-3.999374	-1.137778	0.238875
C	-2.342838	0.583429	-0.134882
C	-2.763396	-0.761268	-0.159936
C	-4.553974	1.163914	0.687519
C	-4.848915	-0.236009	0.656014
C	-3.301817	1.529269	0.286142
C	-1.029585	0.906709	-0.528123
C	-0.600784	-1.437772	-1.052365
C	-1.870210	-1.745199	-0.632643
C	-0.196631	-0.080886	-0.970738
C	-6.177957	-0.734998	1.144203
C	-5.589667	2.158555	1.111177
C	0.314668	-2.496037	-1.585668
C	-6.156122	-0.997377	2.649575
C	2.159851	-0.102274	-0.728339
C	3.371458	0.030201	-1.396520
C	2.120752	-0.589596	0.571292
C	-2.956162	3.527110	-0.837551
C	4.545977	-0.361439	-0.779662
C	3.298078	-0.997539	1.182152
C	4.493831	-0.891922	0.498264
C	-2.406231	5.607808	-1.742745
C	6.092567	-2.543832	0.878914
H	-0.661795	1.924047	-0.485219
H	-2.216139	-2.770778	-0.674280
H	-6.970467	-0.024369	0.906394
H	-6.414643	-1.661354	0.620221
H	-5.194354	3.168937	1.176593
H	-6.420714	2.176698	0.404001
H	-6.005610	1.907230	2.086955
H	-0.248996	-3.392754	-1.837265
H	0.840943	-2.168303	-2.482167
H	1.071124	-2.781347	-0.852311
H	-5.410487	-1.750694	2.904499
H	-5.924900	-0.094628	3.216362
H	-7.126276	-1.361307	2.987864
H	3.394667	0.433067	-2.400568
H	1.189048	-0.668600	1.116107
H	5.489551	-0.249031	-1.296540
H	3.272846	-1.386293	2.191627
H	-3.377585	5.769087	-2.207606
H	-1.704891	5.210964	-2.475296
H	-2.029610	6.549291	-1.355890

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	1.334339
F2	C31	1.323255
F3	C31	1.333027
O4	C14	1.381651
O4	C26	1.341220
O5	C18	1.375150
O5	C23	1.364674
O6	C30	1.433303
O6	C26	1.309502
O7	C29	1.397513
O7	C31	1.342244
O8	C26	1.200731
N9	C11	1.352203
N9	C13	1.307254
C10	C11	1.409151
C10	C14	1.411211
C10	C15	1.408468
C11	C17	1.410444
C12	C14	1.364729
C12	C20	1.497150
C12	C13	1.431002
C13	C19	1.501223
C15	H32	1.082630
C15	C18	1.365674
C16	C17	1.371904
C16	C21	1.497461
C16	C18	1.418147
C17	H33	1.083149
C19	H34	1.090696
C19	C22	1.528223
C19	H35	1.090281
C20	H36	1.086933
C20	H37	1.091360
C20	H38	1.090099
C21	H40	1.089993
C21	H39	1.088632
C21	H41	1.091531
C22	H43	1.090719
C22	H42	1.090158
C22	H44	1.089992
C23	C25	1.388543
C23	C24	1.389967
C24	C27	1.383254
C24	H45	1.082105
C25	H46	1.082191
C25	C28	1.387683
C27	C29	1.384639
C27	H47	1.081726
C28	C29	1.381551
C28	H48	1.082038
C30	H51	1.085307
C30	H49	1.088869
C30	H50	1.089033

Solvation input


CPCM Dielectric	-0.03426001Eh
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	-1581.01095774	Eh
Nuclear Repulsion	3024.29870095	Eh
Electronic Energy	-4605.30965869	Eh
One Electron Energy	-8178.21296350	Eh
Two Electron Energy	3572.90330481	Eh
Potential Energy	-3155.76569875	Eh
Kinetic Energy	1574.75474102	Eh
Virial Ratio	2.00397282
Dispersion correction	-0.025008841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.21311	58.20793	-1.00518
y	16.88587	-15.26474	1.62114
z	-0.82446	1.08841	0.26395
μ [Debye]			4.89462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01095774	Eh
Final Single Point Energy	-1581.03596658
CPCM Dielectric	-0.03426001	Eh
Nuclear Repulsion	3024.29870095	Eh
Dispersion correction	-0.025008841	Eh

Report data

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