SP_constrD18_179-0

Title:	SP_constrD18_179-0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503535
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H29LiN2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

53
SP_constrD18_179-0
N	1.477175	1.780728	-1.470666
O	2.385244	1.308882	-0.532695
C	0.264974	2.132959	-0.752162
C	1.244685	0.760039	-2.476128
H	-0.532206	2.291255	-1.496255
C	0.458915	3.420433	0.045739
H	2.193514	0.549423	-2.994552
H	0.869914	-0.190846	-2.042007
H	0.515528	1.120848	-3.220440
H	0.723915	4.250757	-0.629144
H	-0.460408	3.688847	0.590010
H	1.272156	3.287571	0.774865
C	0.686949	0.340606	0.910680
C	-0.197124	0.976706	0.159129
O	1.464725	-0.233333	1.598441
Li	2.945361	-0.314163	0.012235
O	2.620005	-2.075146	-0.726009
O	4.776386	-0.343761	0.565552
C	1.439976	-2.838705	-0.551977
H	0.686226	-2.583979	-1.318916
H	1.664342	-3.918510	-0.613195
H	1.039636	-2.612835	0.444909
C	3.305399	-2.358377	-1.932443
H	2.647862	-2.207760	-2.806918
H	4.161963	-1.672771	-2.004063
H	3.675124	-3.399425	-1.935452
C	5.575986	-1.473418	0.853149
H	6.005830	-1.402869	1.868672
H	4.933734	-2.362928	0.793982
H	6.398783	-1.569693	0.121355
C	5.470641	0.891174	0.615661
H	6.311580	0.895426	-0.101471
H	4.749765	1.674117	0.340951
H	5.862708	1.077951	1.631637
C	-1.630648	0.578788	0.241227
C	-2.663415	1.481481	-0.055992
C	-2.019226	-0.716137	0.625951
C	-4.007452	1.118699	0.024436
H	-2.424634	2.507841	-0.347693
C	-3.356036	-1.092334	0.721885
H	-1.252705	-1.465425	0.851777
C	-4.395804	-0.184413	0.410510
H	-3.586216	-2.112996	1.030127
H	-4.759888	1.870964	-0.215628
N	-5.726990	-0.556291	0.477385
C	-6.754537	0.453791	0.330871
C	-6.080341	-1.829811	1.069797
H	-7.741162	-0.025075	0.386066
H	-6.705229	1.232496	1.117247
H	-6.686676	0.959049	-0.647206
H	-7.170539	-1.954957	1.031212
H	-5.631550	-2.672168	0.516695
H	-5.762337	-1.912847	2.127616

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	1.388171
N1	C4	1.451486
N1	C3	1.452496
C3	H5	1.101920
C3	C6	1.527039
C3	C14	1.543019
C4	H8	1.110449
C4	H7	1.101544
C4	H9	1.102657
C6	H11	1.101559
C6	H12	1.100290
C6	H10	1.102329
C13	O15	1.186321
C13	C14	1.323268
C14	C35	1.489990
Li16	O15	2.171374
Li16	O2	1.801376
Li16	O18	1.913031
Li16	O17	1.936988
O17	C19	1.416255
O17	C23	1.416145
O18	C27	1.413576
O18	C31	1.417591
C19	H22	1.097757
C19	H21	1.104566
C19	H20	1.105088
C23	H25	1.099494
C23	H26	1.104756
C23	H24	1.104422
C27	H28	1.105002
C27	H30	1.105344
C27	H29	1.098734
C31	H32	1.105204
C31	H33	1.099149
C31	H34	1.104902
C35	C36	1.403496
C35	C37	1.405644
C36	C38	1.394459
C36	H39	1.093399
C37	C40	1.392045
C37	H41	1.095438
C38	H44	1.090731
C38	C42	1.413496
C40	H43	1.090755
C40	C42	1.415059
C42	N45	1.383771
N45	C46	1.448304
N45	C47	1.448331
C46	H48	1.098084
C46	H49	1.107791
C46	H50	1.102962
C47	H53	1.107701
C47	H51	1.098036
C47	H52	1.103132

Solvation input


CPCM Dielectric	-0.02930419330299Eh
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	-1083.93650070096373	Eh
Nuclear Repulsion	2090.39458515343949	Eh
Electronic Energy	-3174.29905846017527	Eh
One Electron Energy	-5631.19848020369409	Eh
Two Electron Energy	2456.89942174351881	Eh
Potential Energy	-2162.40028507007082	Eh
Kinetic Energy	1078.46378436910732	Eh
Virial Ratio	2.00507454808513

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.713280856	0.761669374	0.048388517
y	-6.516373322	3.495986445	-3.020386877
z	-6.072975901	5.942950291	-0.130025610
μ [Debye]			7.685308152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1083.9365007	Eh
Dispersion correction	-0.10780222	Eh
Final Single Point Energy	-1084.04430293	Eh
CPCM Dielectric	-0.02930419	Eh
Nuclear Repulsion	2090.39458515	Eh

Report data

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