SP_constrD15_178-0

Title:	SP_constrD15_178-0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503529
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21F3LiNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

45
SP_constrD15_178-0
N	-0.121530	-0.260769	-2.129791
O	1.087700	-0.592149	-1.539832
C	-0.592387	0.926432	-1.442236
C	-1.041703	-1.376416	-2.007300
H	-1.653850	1.063246	-1.702685
C	0.190110	2.162737	-1.881574
H	-0.647137	-2.229112	-2.581744
H	-1.178344	-1.702202	-0.953860
H	-2.023985	-1.103634	-2.426791
H	0.067536	2.326525	-2.964501
H	-0.159582	3.061261	-1.348899
H	1.259348	2.021329	-1.664862
C	0.509639	0.080620	0.638929
C	-0.509827	0.736651	0.084158
O	1.401279	-0.482076	1.165484
Li	1.857802	-1.955620	-0.683409
O	1.299271	-3.647630	0.010817
O	3.762869	-1.826187	-0.514011
C	1.416395	-3.917493	1.397222
H	0.435640	-3.827796	1.897381
H	1.817182	-4.933287	1.562796
H	2.107422	-3.181466	1.829476
C	0.453324	-4.553859	-0.675594
H	-0.582032	-4.492214	-0.295753
H	0.465982	-4.287236	-1.741160
H	0.819428	-5.589275	-0.558410
C	4.649642	-2.756533	0.076001
H	4.891455	-2.467653	1.115035
H	4.156270	-3.738378	0.076745
H	5.587329	-2.824488	-0.504170
C	4.284967	-0.510790	-0.608534
H	5.186118	-0.495753	-1.247267
H	3.502364	0.115728	-1.058592
H	4.544292	-0.119759	0.391405
C	-1.513524	1.340852	0.990210
C	-2.454711	2.269021	0.509089
C	-1.553206	1.005953	2.360545
C	-3.388262	2.829566	1.371869
H	-2.480295	2.587698	-0.533453
C	-2.491585	1.586242	3.197276
H	-0.862496	0.281664	2.799763
C	-3.426625	2.504839	2.722889
F	-2.527238	1.264727	4.495871
F	-4.330649	3.052256	3.542189
F	-4.280126	3.713175	0.907713

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C3	1.450477
N1	C4	1.451341
N1	O2	1.385677
C3	C6	1.527668
C3	C14	1.540361
C3	H5	1.101479
C4	H7	1.101253
C4	H9	1.102389
C4	H8	1.111100
C6	H12	1.100105
C6	H11	1.101532
C6	H10	1.102081
C13	O15	1.178520
C13	C14	1.333214
C14	C35	1.481012
Li16	O2	1.784817
Li16	O18	1.916958
Li16	O17	1.912277
O17	C23	1.417052
O17	C19	1.417273
O18	C31	1.418376
O18	C27	1.414222
C19	H21	1.104483
C19	H20	1.104575
C19	H22	1.098225
C23	H26	1.104468
C23	H25	1.098489
C23	H24	1.104555
C27	H28	1.105223
C27	H29	1.098834
C27	H30	1.104750
C31	H34	1.104551
C31	H33	1.098883
C31	H32	1.104662
C35	C36	1.406701
C35	C37	1.411223
C36	H39	1.090460
C36	C38	1.389287
C37	H41	1.092972
C37	C40	1.384705
C38	C42	1.390027
C38	F45	1.338517
C40	F43	1.338279
C40	C42	1.393974
C42	F44	1.337227

Solvation input


CPCM Dielectric	-0.02467638880669Eh
Parameters:
Epsilon	7.4257
Refrac	1.4050
Epsilon function type	CPCM
Radii (Å):
N	1.8900
O	2.2940
C	1.8500
H	1.2000
Li	1.8200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-1247.70610466437211	Eh
Nuclear Repulsion	2106.18957305548111	Eh
Electronic Energy	-3353.87149804150613	Eh
One Electron Energy	-5897.54392649374313	Eh
Two Electron Energy	2543.67242845223700	Eh
Potential Energy	-2489.87399633534005	Eh
Kinetic Energy	1242.16789167096817	Eh
Virial Ratio	2.00445850599628

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	38.102366745	-35.729078070	2.373288675
y	-34.869360844	31.391857129	-3.477503715
z	-26.024009013	26.253694980	0.229685967
μ [Debye]			10.717314823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.70610466	Eh
Dispersion correction	-0.09251053	Eh
Final Single Point Energy	-1247.79861519	Eh
CPCM Dielectric	-0.02467639	Eh
Nuclear Repulsion	2106.18957306	Eh

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