SP_constrD8_178-5

Title:	SP_constrD8_178-5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503558
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H24LiNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

47
SP_constrD8_178-5
N	1.264132	1.651746	-1.112903
O	1.908778	1.089334	-0.023412
C	-0.067891	1.990945	-0.648960
C	1.243510	0.701033	-2.211078
H	-0.699563	2.165449	-1.534024
C	-0.047185	3.256810	0.206138
H	2.280618	0.473231	-2.503742
H	0.744005	-0.253063	-1.942001
H	0.726793	1.140342	-3.079983
H	0.321891	4.110563	-0.385071
H	-1.054794	3.498017	0.579935
H	0.620117	3.108789	1.068133
C	0.094797	0.060353	0.927517
C	-0.672297	0.810014	0.135245
O	0.750969	-0.620094	1.641940
Li	2.537266	-0.547987	0.404920
O	2.555383	-2.193811	-0.586923
O	4.133191	-0.521211	1.459902
C	1.416692	-2.964229	-0.927383
H	1.145803	-2.818768	-1.988137
H	1.606726	-4.037779	-0.748840
H	0.582874	-2.636082	-0.292402
C	3.696724	-2.493023	-1.370235
H	3.489875	-2.330724	-2.443071
H	4.509060	-1.823136	-1.054996
H	4.012283	-3.540756	-1.218334
C	4.860583	-1.622591	1.967111
H	4.861678	-1.616969	3.071973
H	4.372661	-2.541237	1.612830
H	5.905153	-1.603385	1.606853
C	4.640596	0.742900	1.854503
H	5.677500	0.875825	1.496503
H	3.990872	1.504360	1.400710
H	4.622964	0.844113	2.954592
C	-2.126959	0.529494	0.108076
C	-3.036538	1.422301	-0.490243
C	-2.657656	-0.645307	0.685171
C	-4.404058	1.156221	-0.511832
H	-2.682409	2.350501	-0.942297
C	-4.019916	-0.912755	0.670057
H	-1.988257	-1.373621	1.153533
C	-4.918273	-0.013316	0.067651
H	-4.398577	-1.831703	1.125403
H	-5.085874	1.869739	-0.982317
C	-6.334879	-0.287998	0.047318
C	-7.525177	-0.518538	0.030765
H	-8.584656	-0.723270	0.016489

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	O2	1.385232
N1	C4	1.452676
N1	C3	1.450719
C3	C14	1.541065
C3	H5	1.101272
C3	C6	1.527755
C4	H8	1.110048
C4	H7	1.101426
C4	H9	1.102263
C6	H10	1.102107
C6	H12	1.100108
C6	H11	1.101445
C13	C14	1.333462
C13	O15	1.184892
C14	C35	1.481712
Li16	O2	1.805349
Li16	O18	1.913291
Li16	O15	2.174000
Li16	O17	1.921670
O17	C19	1.416359
O17	C23	1.416250
O18	C31	1.418149
O18	C27	1.414001
C19	H21	1.104762
C19	H20	1.104418
C19	H22	1.098241
C23	H25	1.099097
C23	H26	1.104715
C23	H24	1.104583
C27	H30	1.105116
C27	H29	1.098860
C27	H28	1.104877
C31	H33	1.099041
C31	H34	1.104876
C31	H32	1.104990
C35	C37	1.412386
C35	C36	1.407986
C36	C38	1.393333
C36	H39	1.091474
C37	H41	1.094486
C37	C40	1.388348
C38	H44	1.093315
C38	C42	1.402866
C40	H43	1.093247
C40	C42	1.406744
C42	C45	1.443134
C45	C46	1.212531
C46	H47	1.079173

Solvation input


CPCM Dielectric	-0.02840426592882Eh
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

Total SCF energy

	Value	Units
Total Energy	-1026.06639518557836	Eh
Nuclear Repulsion	1865.58831555420397	Eh
Electronic Energy	-2891.62526892620053	Eh
One Electron Energy	-5103.61711260894481	Eh
Two Electron Energy	2211.99184368274427	Eh
Potential Energy	-2047.01103623657173	Eh
Kinetic Energy	1020.94464105099337	Eh
Virial Ratio	2.00501668154045

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	23.307673470	-20.831488127	2.476185342
y	-3.905614288	1.363548268	-2.542066020
z	-5.281096133	5.033313505	-0.247782629
μ [Debye]			9.042154682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1026.06639519	Eh
Dispersion correction	-0.09800498	Eh
Final Single Point Energy	-1026.16440017	Eh
CPCM Dielectric	-0.02840427	Eh
Nuclear Repulsion	1865.58831555	Eh

Report data

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