SP_constrD14_179-0

Title:	SP_constrD14_179-0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503527
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H23LiN2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

47
SP_constrD14_179-0
N	1.378781	1.892295	-1.213258
O	2.132217	1.373703	-0.173691
C	0.049613	2.091343	-0.669734
C	1.388804	0.967360	-2.333506
H	-0.645251	2.221335	-1.513832
C	-0.004752	3.332694	0.218373
H	2.425494	0.846711	-2.685333
H	0.997428	-0.035559	-2.063490
H	0.786547	1.373473	-3.162406
H	0.245477	4.231349	-0.368229
H	-1.008822	3.464451	0.651741
H	0.720952	3.232438	1.039047
C	0.493413	0.153168	0.849766
C	-0.388625	0.836552	0.112583
O	1.257195	-0.458487	1.512116
Li	2.966558	-0.195538	0.149280
O	3.084275	-1.809328	-0.882787
O	4.588289	-0.046409	1.145900
C	2.008320	-2.677524	-1.191405
H	1.674982	-2.535907	-2.234676
H	2.307376	-3.731428	-1.049588
H	1.177750	-2.445315	-0.511145
C	4.212496	-1.984701	-1.721586
H	3.944593	-1.815759	-2.779687
H	4.975076	-1.252126	-1.421831
H	4.626804	-3.002827	-1.612483
C	5.430319	-1.092170	1.590702
H	5.471722	-1.119712	2.694412
H	5.014045	-2.040277	1.222916
H	6.454594	-0.966969	1.195325
C	4.992663	1.245490	1.568934
H	5.999534	1.484840	1.181960
H	4.260598	1.959150	1.165625
H	5.005345	1.308174	2.671911
C	-1.795270	0.398123	0.145784
C	-2.823931	1.192959	-0.403649
C	-2.163719	-0.838402	0.729113
C	-4.150645	0.778048	-0.377593
H	-2.594298	2.159720	-0.853458
C	-3.482312	-1.262150	0.764314
H	-1.397416	-1.490704	1.157874
C	-4.470907	-0.446985	0.205651
H	-3.747646	-2.219625	1.214720
H	-4.934952	1.404758	-0.804511
N	-5.863901	-0.887322	0.233318
O	-6.119127	-1.961693	0.750300
O	-6.709492	-0.161766	-0.261630

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	1.384667
N1	C4	1.452777
N1	C3	1.449733
C3	H5	1.101016
C3	C6	1.527299
C3	C14	1.542262
C4	H7	1.101392
C4	H9	1.102142
C4	H8	1.109924
C6	H10	1.101952
C6	H12	1.100092
C6	H11	1.101510
C13	C14	1.337327
C13	O15	1.181606
C14	C35	1.473761
Li16	O18	1.909320
Li16	O2	1.806364
Li16	O15	2.201905
Li16	O17	1.919202
O17	C19	1.416576
O17	C23	1.416765
O18	C31	1.418266
O18	C27	1.414383
C19	H22	1.098418
C19	H21	1.104654
C19	H20	1.104348
C23	H25	1.099112
C23	H26	1.104597
C23	H24	1.104487
C27	H30	1.105051
C27	H29	1.098844
C27	H28	1.104830
C31	H32	1.104910
C31	H34	1.104830
C31	H33	1.099040
C35	C37	1.415988
C35	C36	1.411306
C36	C38	1.390324
C36	H39	1.090727
C37	C40	1.385456
C37	H41	1.093871
C38	H44	1.090945
C38	C42	1.394076
C40	H43	1.090883
C40	C42	1.397826
C42	N45	1.461196
N45	O47	1.219192
N45	O46	1.219296

Solvation input


CPCM Dielectric	-0.02753889477125Eh
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	-1154.48827765971168	Eh
Nuclear Repulsion	2052.62110343733048	Eh
Electronic Energy	-3207.07904501031726	Eh
One Electron Energy	-5653.54708641125762	Eh
Two Electron Energy	2446.46804140094036	Eh
Potential Energy	-2303.58157240652508	Eh
Kinetic Energy	1149.09329474681317	Eh
Virial Ratio	2.00469499120529

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	38.800703385	-33.996584933	4.804118453
y	1.280259041	-2.970873929	-1.690614888
z	-7.024670021	6.537670561	-0.486999460
μ [Debye]			13.004197594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1154.48827766	Eh
Dispersion correction	-0.09798062	Eh
Final Single Point Energy	-1154.58625828	Eh
CPCM Dielectric	-0.02753889	Eh
Nuclear Repulsion	2052.62110344	Eh

Report data

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