flumorph_Z_CONF18_water

Title:	flumorph_Z_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399146
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22FNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
flumorph_Z_CONF18_water
F	-6.507422	0.525998	0.763455
O	3.331482	-3.561531	1.881321
O	1.164494	-1.644902	-1.861280
O	3.050252	2.150116	0.506756
O	2.276863	4.067863	-1.023985
N	1.346423	-2.967434	-0.033874
C	0.982632	-3.287906	1.335839
C	2.619259	-3.542939	-0.433215
C	2.126091	-2.936219	2.271118
C	3.699185	-3.184799	0.569565
C	0.712004	-2.051882	-0.791292
C	-1.095171	-0.374295	-0.300862
C	-0.636285	-1.634967	-0.322841
C	-0.230689	0.806137	-0.502126
C	-2.527704	-0.126615	-0.028071
C	1.018916	0.889004	0.124777
C	-0.644986	1.855636	-1.306853
C	1.837533	1.985976	-0.064965
C	-3.510111	-0.958477	-0.567426
C	-2.929724	0.939496	0.778515
C	1.413420	3.040241	-0.899769
C	0.174111	2.961255	-1.512687
C	-4.853877	-0.748386	-0.303429
C	-4.268506	1.161563	1.057666
C	-5.208142	0.309926	0.509642
C	3.570077	1.082296	1.276705
C	1.898381	5.161668	-1.839918
H	0.748628	-4.353537	1.411690
H	0.098674	-2.732054	1.641328
H	2.900282	-3.190153	-1.421808
H	2.509808	-4.630239	-0.488079
H	2.251041	-1.844426	2.303337
H	1.890000	-3.277698	3.279649
H	4.620161	-3.714462	0.322853
H	3.905980	-2.107140	0.522668
H	-1.311477	-2.440679	-0.054030
H	1.328809	0.090189	0.786491
H	-1.607184	1.820032	-1.800508
H	-3.227312	-1.771776	-1.223074
H	-2.190228	1.602177	1.208615
H	-0.175599	3.754733	-2.158897
H	-5.611015	-1.390089	-0.734520
H	-4.573809	1.983714	1.691384
H	2.957573	0.875065	2.157865
H	4.559037	1.392763	1.605648
H	3.666895	0.166859	0.686939
H	0.994267	5.651533	-1.470361
H	1.741002	4.860429	-2.878449
H	2.720991	5.871785	-1.803255

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	C25	1.341356
O2	C10	1.413448
O2	C9	1.412772
O3	C11	1.230957
O4	C18	1.350738
O4	C26	1.415372
O5	C27	1.416123
O5	C21	1.347950
N6	C8	1.452856
N6	C7	1.452983
N6	C11	1.346998
C7	H29	1.087969
C7	H28	1.093655
C7	C9	1.518529
C8	H30	1.086622
C8	H31	1.094171
C8	C10	1.516599
C9	H32	1.099392
C9	H33	1.090634
C10	H35	1.098323
C10	H34	1.090691
C11	C13	1.486993
C12	C15	1.479159
C12	C13	1.341772
C12	C14	1.476908
C13	H36	1.085042
C14	C16	1.400495
C14	C17	1.385884
C15	C19	1.395715
C15	C20	1.395992
C16	H37	1.082592
C16	C18	1.381841
C17	H38	1.082030
C17	C22	1.391287
C18	C21	1.410051
C19	H39	1.082268
C19	C23	1.385475
C20	C24	1.385488
C20	H40	1.082121
C21	C22	1.384844
C22	H41	1.081430
C23	C25	1.380801
C23	H42	1.082072
C24	C25	1.381496
C24	H43	1.082008
C26	H45	1.087490
C26	H46	1.093262
C26	H44	1.092954
C27	H49	1.087335
C27	H48	1.092730
C27	H47	1.092686

Solvation input


CPCM Dielectric	-0.05613454Eh
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	-1269.07394726	Eh
Nuclear Repulsion	2476.86029742	Eh
Electronic Energy	-3745.93424468	Eh
One Electron Energy	-6655.28401493	Eh
Two Electron Energy	2909.34977025	Eh
Potential Energy	-2532.76153807	Eh
Kinetic Energy	1263.68759080	Eh
Virial Ratio	2.00426241
Dispersion correction	-0.025455231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.23092	-23.48586	-0.25495
y	-3.52289	3.12216	-0.40073
z	2.74033	-1.35690	1.38343
μ [Debye]			3.71786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.07394726	Eh
Final Single Point Energy	-1269.09940249
CPCM Dielectric	-0.05613454	Eh
Nuclear Repulsion	2476.86029742	Eh
Dispersion correction	-0.025455231	Eh

Report data

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