Fluxametamide_CONF58_water

Title:	Fluxametamide_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348378
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H16Cl2F3N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Fluxametamide_CONF58_water
Cl	5.112122	3.249517	-1.488668
Cl	6.557284	-1.917033	-1.622987
F	1.653024	-0.523797	3.216006
F	3.726585	-0.860701	2.764198
F	2.912104	1.130320	2.654866
O	2.017347	-1.783840	0.839277
O	-5.898573	-1.355971	-1.953438
O	-9.606132	0.906661	0.098634
N	0.712722	-1.998710	0.476140
N	-6.238082	0.113904	-0.265020
N	-8.264810	0.924225	0.396837
C	2.297424	-0.385681	0.937433
C	0.985994	0.303509	0.537674
C	3.490018	-0.034194	0.071621
C	0.113537	-0.887068	0.309068
C	2.651070	-0.154845	2.411308
C	-1.294651	-0.824981	-0.073509
C	4.372278	-1.026776	-0.334707
C	3.719116	1.290780	-0.280864
C	-1.895862	0.410986	-0.286476
C	-2.055583	-1.985261	-0.227970
C	-3.244688	0.532099	-0.612593
C	4.827859	1.602094	-1.048727
C	5.467661	-0.678392	-1.107075
C	-3.995873	-0.640708	-0.729836
C	-3.387575	-1.886042	-0.566980
C	5.718837	0.631978	-1.475999
C	-3.814964	1.901144	-0.848986
C	-5.449733	-0.655033	-1.062395
C	-7.603440	0.209168	-0.419637
C	-10.315522	1.707962	1.022724
H	1.088398	0.889807	-0.376535
H	0.574566	0.971372	1.296513
H	4.212364	-2.061604	-0.068481
H	3.039687	2.076762	0.021200
H	-1.309127	1.317615	-0.203864
H	-1.611859	-2.960449	-0.082352
H	-3.972890	-2.788884	-0.683474
H	6.577549	0.889362	-2.080466
H	-4.324122	2.287202	0.036320
H	-4.529307	1.916152	-1.671371
H	-3.020142	2.604811	-1.089660
H	-5.816450	0.625483	0.499563
H	-8.040049	-0.342440	-1.244980
H	-10.215874	1.338299	2.045960
H	-11.362239	1.651558	0.730025
H	-9.996970	2.752478	0.988199

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.728686
Cl2	C24	1.728489
F3	C16	1.334077
F4	C16	1.333978
F5	C16	1.333832
O6	C12	1.429310
O6	N9	1.371162
O7	C29	1.219315
O8	N11	1.374183
O8	C31	1.413952
N9	C15	1.273846
N10	C30	1.377383
N10	C29	1.359619
N10	H43	1.011965
N11	C30	1.270963
C12	C16	1.533186
C12	C13	1.534483
C12	C14	1.515076
C13	H33	1.091398
C13	H32	1.090876
C13	C15	1.493625
C14	C19	1.390068
C14	C18	1.388778
C15	C17	1.460552
C17	C21	1.396111
C17	C20	1.390836
C18	C24	1.384842
C18	H34	1.080425
C19	H35	1.081958
C19	C23	1.384139
C20	H36	1.083078
C20	C22	1.392965
C21	C26	1.378033
C21	H37	1.081243
C22	C28	1.501792
C22	C25	1.397677
C23	C27	1.384748
C24	C27	1.384292
C25	C26	1.395495
C25	C29	1.491479
C26	H38	1.082261
C27	H39	1.081209
C28	H40	1.091810
C28	H42	1.088491
C28	H41	1.089416
C30	H44	1.084477
C31	H45	1.092517
C31	H46	1.088334
C31	H47	1.092557

Solvation input


CPCM Dielectric	-0.04921348Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2381.74044357	Eh
Nuclear Repulsion	3233.00351459	Eh
Electronic Energy	-5614.74395816	Eh
One Electron Energy	-9700.84137577	Eh
Two Electron Energy	4086.09741761	Eh
Potential Energy	-4756.43779273	Eh
Kinetic Energy	2374.69734916	Eh
Virial Ratio	2.00296589
Dispersion correction	-0.023291065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.31860	68.66470	-0.65390
y	8.93347	-6.05918	2.87429
z	-5.57505	6.19249	0.61744
μ [Debye]			7.65516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2381.74044357	Eh
Final Single Point Energy	-2381.76373464
CPCM Dielectric	-0.04921348	Eh
Nuclear Repulsion	3233.00351459	Eh
Dispersion correction	-0.023291065	Eh

Report data

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