Flometoquin_CONF6_water

Title:	Flometoquin_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348732
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_CONF6_water
F	4.464617	1.751217	-0.608336
F	5.311322	0.925910	1.179300
F	6.545381	1.206359	-0.563932
O	-1.592111	1.917855	0.861981
O	0.286128	-2.825337	0.531157
O	0.278190	2.898322	0.520476
O	5.099105	-0.386459	-0.606127
O	-0.754146	1.932119	-1.231083
N	-4.680544	-0.597478	-0.265441
C	-2.357935	-0.290163	0.337921
C	-3.441193	-1.099845	-0.055340
C	-3.866185	1.611061	0.241524
C	-4.895036	0.680924	-0.119558
C	-2.626235	1.091155	0.463452
C	-1.095507	-0.870885	0.563405
C	-1.984995	-3.050069	-0.069339
C	-3.220719	-2.480462	-0.242068
C	-0.920646	-2.208657	0.337747
C	-6.282565	1.207152	-0.351442
C	-4.167686	3.071547	0.351708
C	-1.751877	-4.510628	-0.296190
C	-7.325929	0.166606	-0.709940
C	1.448335	-2.158079	0.244030
C	1.595185	-1.404131	-0.914629
C	2.507915	-2.315377	1.124202
C	-0.681980	2.232227	-0.070435
C	2.808198	-0.793207	-1.182346
C	3.726942	-1.713049	0.850105
C	3.860632	-0.953345	-0.297223
C	1.390913	3.274429	-0.300499
C	5.339330	0.852478	-0.151534
H	-0.265833	-0.272492	0.917457
H	-4.057816	-3.095277	-0.549120
H	-6.598426	1.751012	0.544491
H	-6.237427	1.967979	-1.137563
H	-4.917709	3.258712	1.121993
H	-3.289261	3.662580	0.597348
H	-4.573170	3.456835	-0.584964
H	-2.667972	-4.997405	-0.625443
H	-0.990067	-4.682524	-1.058122
H	-1.416048	-5.013218	0.612185
H	-8.293790	0.650174	-0.841890
H	-7.087113	-0.348941	-1.639476
H	-7.436860	-0.586219	0.069635
H	0.777059	-1.289240	-1.613191
H	2.386599	-2.910142	2.019960
H	2.932792	-0.216541	-2.089143
H	4.560199	-1.846966	1.526952
H	1.850314	2.397823	-0.753136
H	2.098115	3.757147	0.366497
H	1.085930	3.975641	-1.075929

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	1.334737
F2	C31	1.333153
F3	C31	1.322824
O4	C14	1.382632
O4	C26	1.340361
O5	C18	1.368943
O5	C23	1.370547
O6	C30	1.433042
O6	C26	1.309498
O7	C29	1.396638
O7	C31	1.341390
O8	C26	1.200990
N9	C11	1.353701
N9	C13	1.304454
C10	C15	1.407766
C10	C11	1.408434
C10	C14	1.412722
C11	C17	1.410525
C12	C20	1.495347
C12	C13	1.433203
C12	C14	1.362729
C13	C19	1.501973
C15	H32	1.082491
C15	C18	1.367893
C16	C17	1.371605
C16	C21	1.496342
C16	C18	1.416521
C17	H33	1.083056
C19	C22	1.516531
C19	H35	1.094934
C19	H34	1.094645
C20	H37	1.086871
C20	H36	1.091286
C20	H38	1.090971
C21	H40	1.091074
C21	H39	1.088388
C21	H41	1.091111
C22	H42	1.089956
C22	H43	1.089431
C22	H44	1.089398
C23	C24	1.390141
C23	C25	1.386418
C24	C27	1.384305
C24	H45	1.081905
C25	C28	1.387067
C25	H46	1.082056
C27	C29	1.384451
C27	H47	1.081826
C28	H48	1.081838
C28	C29	1.382528
C30	H50	1.085373
C30	H49	1.088287
C30	H51	1.089038

Solvation input


CPCM Dielectric	-0.03251029Eh
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	-1581.01186791	Eh
Nuclear Repulsion	3148.33653230	Eh
Electronic Energy	-4729.34840021	Eh
One Electron Energy	-8426.14973298	Eh
Two Electron Energy	3696.80133277	Eh
Potential Energy	-3155.76853119	Eh
Kinetic Energy	1574.75666327	Eh
Virial Ratio	2.00397217
Dispersion correction	-0.026325172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.32324	54.31302	-0.01022
y	-4.11239	4.80748	0.69509
z	-3.58695	3.95218	0.36523
μ [Debye]			1.99599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01186791	Eh
Final Single Point Energy	-1581.03819309
CPCM Dielectric	-0.03251029	Eh
Nuclear Repulsion	3148.3365323	Eh
Dispersion correction	-0.026325172	Eh

Report data

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