Flometoquin_CONF342_water

Title:	Flometoquin_CONF342_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348761
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_CONF342_water
F	6.376999	-2.417922	-1.004446
F	5.321019	-1.427823	-2.580746
F	7.258461	-0.709204	-1.975162
O	-3.022150	2.017274	1.792629
O	0.635279	-1.464924	1.475574
O	-1.994429	3.693326	2.626880
O	5.606406	-0.359279	-0.642647
O	-1.796663	3.315353	0.415298
N	-4.043520	-0.564342	-1.275235
C	-2.494774	0.106980	0.456419
C	-2.894079	-0.750533	-0.588901
C	-4.530938	1.374742	0.068010
C	-4.828329	0.434914	-0.967861
C	-3.362771	1.180597	0.747265
C	-1.283992	-0.141098	1.134154
C	-0.890935	-2.094821	-0.274723
C	-2.069207	-1.843036	-0.929073
C	-0.517444	-1.209376	0.766548
C	-6.109455	0.547976	-1.741694
C	-5.455481	2.516851	0.356387
C	-0.035737	-3.270717	-0.629286
C	-7.251619	-0.202584	-1.057943
C	1.838374	-1.159396	0.905632
C	1.966782	-0.352378	-0.217610
C	2.964792	-1.690002	1.524514
C	-2.218612	3.051605	1.507945
C	3.227775	-0.102783	-0.738895
C	4.222507	-1.432023	1.007895
C	4.339653	-0.650490	-0.129339
C	-1.123651	4.828712	2.561230
C	6.120212	-1.220033	-1.534139
H	-0.955871	0.490577	1.949931
H	-2.393579	-2.499432	-1.727089
H	-6.386845	1.593790	-1.879274
H	-5.949454	0.128862	-2.735408
H	-5.476682	3.219273	-0.478476
H	-6.477047	2.169216	0.508503
H	-5.168914	3.073401	1.245222
H	0.204515	-3.874061	0.246740
H	-0.546448	-3.909619	-1.347186
H	0.910511	-2.963282	-1.078412
H	-7.020899	-1.263835	-0.964481
H	-7.453079	0.183609	-0.058335
H	-8.169118	-0.110695	-1.639075
H	1.102625	0.086420	-0.698380
H	2.857589	-2.305025	2.408476
H	3.332477	0.528599	-1.611140
H	5.099350	-1.834711	1.497193
H	-1.080999	5.223781	3.571303
H	-1.518550	5.590406	1.890980
H	-0.123955	4.535796	2.244385

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	1.334711
F2	C31	1.333144
F3	C31	1.323276
O4	C14	1.381607
O4	C26	1.340358
O5	C18	1.377241
O5	C23	1.365877
O6	C30	1.432364
O6	C26	1.309229
O7	C31	1.341511
O7	C29	1.397481
O8	C26	1.200617
N9	C13	1.307255
N9	C11	1.351642
C10	C15	1.409560
C10	C11	1.409775
C10	C14	1.410909
C11	C17	1.410565
C12	C14	1.365172
C12	C20	1.497449
C12	C13	1.429946
C13	C19	1.500961
C15	C18	1.365265
C15	H32	1.082667
C16	C21	1.496599
C16	C18	1.416952
C16	C17	1.371092
C17	H33	1.083006
C19	H34	1.090688
C19	H35	1.090286
C19	C22	1.528200
C20	H37	1.089764
C20	H36	1.091257
C20	H38	1.087150
C21	H39	1.090489
C21	H41	1.091612
C21	H40	1.088302
C22	H42	1.090055
C22	H44	1.089937
C22	H43	1.090389
C23	C24	1.389043
C23	C25	1.390459
C24	C27	1.387133
C24	H45	1.081874
C25	C28	1.383942
C25	H46	1.082190
C27	C29	1.381236
C27	H47	1.081858
C28	H48	1.081861
C28	C29	1.384853
C30	H49	1.085424
C30	H51	1.088845
C30	H50	1.088741

Solvation input


CPCM Dielectric	-0.03349413Eh
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	-1581.01190856	Eh
Nuclear Repulsion	3040.00101991	Eh
Electronic Energy	-4621.01292846	Eh
One Electron Energy	-8209.62464028	Eh
Two Electron Energy	3588.61171181	Eh
Potential Energy	-3155.76476880	Eh
Kinetic Energy	1574.75286024	Eh
Virial Ratio	2.00397462
Dispersion correction	-0.025063614	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.15784	58.95239	-1.20545
y	11.74208	-10.61868	1.12340
z	6.66511	-5.52195	1.14316
μ [Debye]			5.09753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01190856	Eh
Final Single Point Energy	-1581.03697217
CPCM Dielectric	-0.03349413	Eh
Nuclear Repulsion	3040.00101991	Eh
Dispersion correction	-0.025063614	Eh

Report data

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