Fluxametamide_CONF35_water

Title:	Fluxametamide_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348382
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_CONF35_water
Cl	5.460572	1.527189	-3.069695
Cl	4.905805	3.089277	2.032612
F	3.700895	-1.835366	2.134600
F	2.472195	-3.312318	1.163951
F	4.273537	-2.622494	0.213331
O	2.007780	-1.707026	-0.978990
O	-6.144569	-0.662735	1.568652
O	-9.206084	1.375107	-1.543320
N	0.638953	-1.694426	-1.065288
N	-6.071383	0.306457	-0.476613
N	-7.844944	1.198271	-1.593378
C	2.447556	-1.124294	0.249334
C	1.156244	-0.752877	0.990369
C	3.366772	0.049644	-0.026848
C	0.137147	-1.180970	-0.013009
C	3.231438	-2.236890	0.951938
C	-1.304841	-1.003687	0.139728
C	3.669923	0.935422	1.001120
C	3.927046	0.223844	-1.285029
C	-1.809693	-0.467252	1.320346
C	-2.188898	-1.332696	-0.887138
C	-3.169874	-0.242867	1.512707
C	4.773952	1.299249	-1.499554
C	4.527434	1.992130	0.752383
C	-4.037498	-0.550141	0.458718
C	-3.537766	-1.093771	-0.725369
C	5.092407	2.196431	-0.495519
C	-3.630156	0.339429	2.816345
C	-5.504128	-0.322052	0.588381
C	-7.420612	0.568499	-0.574211
C	-9.642103	2.065278	-2.698104
H	1.085990	0.317143	1.188929
H	1.019366	-1.261346	1.946736
H	3.235561	0.821671	1.985241
H	3.707455	-0.453620	-2.097099
H	-1.133648	-0.201469	2.123421
H	-1.831267	-1.757004	-1.814835
H	-4.210548	-1.348559	-1.534373
H	5.755905	3.029680	-0.678910
H	-4.330123	1.161736	2.677359
H	-2.779850	0.720283	3.378016
H	-4.121916	-0.407958	3.437179
H	-5.480404	0.617261	-1.236930
H	-8.049561	0.212424	0.234248
H	-10.719969	2.175956	-2.595451
H	-9.431057	1.506189	-3.612814
H	-9.192178	3.057898	-2.775847

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	1.728799
Cl2	C24	1.727971
F3	C16	1.334279
F4	C16	1.333396
F5	C16	1.334242
O6	C12	1.428901
O6	N9	1.371603
O7	C29	1.219492
O8	N11	1.373491
O8	C31	1.414205
N9	C15	1.273867
N10	H43	1.011898
N10	C30	1.377901
N10	C29	1.360520
N11	C30	1.270973
C12	C13	1.534461
C12	C16	1.531664
C12	C14	1.516366
C13	H33	1.091748
C13	C15	1.492846
C13	H32	1.090552
C14	C18	1.390403
C14	C19	1.388262
C15	C17	1.460852
C17	C21	1.394366
C17	C20	1.391581
C18	C24	1.383411
C18	H34	1.081713
C19	C23	1.385556
C19	H35	1.080109
C20	C22	1.391921
C20	H36	1.082870
C21	C26	1.379384
C21	H37	1.080999
C22	C25	1.399315
C22	C28	1.500133
C23	C27	1.383631
C24	C27	1.384988
C25	C29	1.489913
C25	C26	1.395467
C26	H38	1.082608
C27	H39	1.080817
C28	H40	1.088788
C28	H41	1.087908
C28	H42	1.088967
C30	H44	1.084423
C31	H46	1.092619
C31	H45	1.088385
C31	H47	1.092598

Solvation input


CPCM Dielectric	-0.04663964Eh
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	-2381.74116843	Eh
Nuclear Repulsion	3234.88559396	Eh
Electronic Energy	-5616.62676239	Eh
One Electron Energy	-9704.77891346	Eh
Two Electron Energy	4088.15215107	Eh
Potential Energy	-4756.45038995	Eh
Kinetic Energy	2374.70922153	Eh
Virial Ratio	2.00296118
Dispersion correction	-0.023060544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.47830	67.16236	-0.31595
y	8.71021	-7.10886	1.60135
z	-1.35473	1.60505	0.25032
μ [Debye]			4.19728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2381.74116843	Eh
Final Single Point Energy	-2381.76422897
CPCM Dielectric	-0.04663964	Eh
Nuclear Repulsion	3234.88559396	Eh
Dispersion correction	-0.023060544	Eh

Report data

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