Fluxametamide_CONF27_water

Title:	Fluxametamide_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348385
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_CONF27_water
Cl	5.141801	3.466073	-0.661485
Cl	5.723111	-1.304203	-3.046526
F	2.263572	-1.600304	3.086056
F	4.153501	-1.776529	2.070540
F	3.523622	0.128935	2.850063
O	1.943218	-1.925112	0.422529
O	-6.126545	0.763194	1.552301
O	-9.346310	0.140343	-1.959135
N	0.576264	-1.933936	0.305699
N	-6.149310	0.036585	-0.590865
N	-7.987768	-0.062324	-1.933932
C	2.407403	-0.665741	0.914333
C	1.135133	0.168298	1.111009
C	3.417150	-0.070920	-0.046685
C	0.097434	-0.812029	0.672801
C	3.096075	-0.982615	2.246701
C	-1.336867	-0.538556	0.639549
C	4.028711	-0.871882	-1.002504
C	3.760158	1.272340	0.062456
C	-1.816146	0.665611	1.146729
C	-2.241325	-1.456262	0.105767
C	-3.170996	0.982248	1.153404
C	4.711278	1.797239	-0.795476
C	4.970880	-0.310162	-1.848420
C	-4.061573	0.055143	0.598030
C	-3.585926	-1.149703	0.078795
C	5.331586	1.023358	-1.762090
C	-3.602726	2.299156	1.729040
C	-5.527316	0.323096	0.586074
C	-7.504046	0.189886	-0.785855
C	-9.851785	-0.156965	-3.246172
H	1.119641	1.060304	0.484688
H	0.968490	0.499729	2.137496
H	3.776432	-1.917919	-1.100897
H	3.289605	1.913632	0.796209
H	-1.122783	1.391449	1.553438
H	-1.899728	-2.400395	-0.295220
H	-4.276088	-1.873396	-0.336198
H	6.069777	1.448121	-2.428126
H	-4.068681	2.174111	2.706692
H	-4.318691	2.815779	1.089856
H	-2.742692	2.953749	1.857943
H	-5.596544	-0.276762	-1.378169
H	-8.085257	0.524018	0.066828
H	-10.923983	0.023621	-3.200126
H	-9.682004	-1.201072	-3.520462
H	-9.419145	0.488386	-4.014450

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	1.728673
Cl2	C24	1.728996
F3	C16	1.333836
F4	C16	1.333972
F5	C16	1.335060
O6	C12	1.429459
O6	N9	1.371966
O7	C29	1.219162
O8	N11	1.373807
O8	C31	1.414341
N9	C15	1.273859
N10	H43	1.011723
N10	C30	1.377255
N10	C29	1.361672
N11	C30	1.271093
C12	C14	1.515571
C12	C16	1.532933
C12	C13	1.533940
C13	H32	1.090043
C13	H33	1.091463
C13	C15	1.493280
C14	C19	1.390652
C14	C18	1.388934
C15	C17	1.460518
C17	C21	1.394687
C17	C20	1.391746
C18	C24	1.385202
C18	H34	1.080518
C19	C23	1.384267
C19	H35	1.082159
C20	C22	1.391374
C20	H36	1.083054
C21	C26	1.379369
C21	H37	1.081141
C22	C28	1.500665
C22	C25	1.400390
C23	C27	1.384925
C24	C27	1.384138
C25	C26	1.395528
C25	C29	1.490082
C26	H38	1.082716
C27	H39	1.081182
C28	H42	1.088470
C28	H40	1.090208
C28	H41	1.089982
C30	H44	1.084674
C31	H46	1.092804
C31	H45	1.088274
C31	H47	1.092660

Solvation input


CPCM Dielectric	-0.04647995Eh
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	-2381.74138718	Eh
Nuclear Repulsion	3230.23399681	Eh
Electronic Energy	-5611.97538399	Eh
One Electron Energy	-9695.50508064	Eh
Two Electron Energy	4083.52969665	Eh
Potential Energy	-4756.42832282	Eh
Kinetic Energy	2374.68693564	Eh
Virial Ratio	2.00297069
Dispersion correction	-0.023019243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.14701	67.85053	-0.29648
y	7.23397	-5.87215	1.36182
z	-7.74776	6.72212	-1.02563
μ [Debye]			4.39840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2381.74138718	Eh
Final Single Point Energy	-2381.76440642
CPCM Dielectric	-0.04647995	Eh
Nuclear Repulsion	3230.23399681	Eh
Dispersion correction	-0.023019243	Eh

Report data

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