SP_constrD18_178-0

Title:	SP_constrD18_178-0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503533
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_178-0
N	1.466863	1.794534	-1.457926
O	2.349134	1.312739	-0.501653
C	0.237776	2.130350	-0.759599
C	1.261706	0.784949	-2.480901
H	-0.551817	2.275816	-1.514476
C	0.401562	3.421268	0.040177
H	2.223573	0.582105	-2.977798
H	0.877486	-0.171026	-2.067153
H	0.551399	1.154021	-3.239072
H	0.655334	4.257256	-0.632052
H	-0.525988	3.672068	0.578774
H	1.212007	3.302393	0.774850
C	0.687721	0.326380	0.882994
C	-0.208625	0.966747	0.147183
O	1.461850	-0.255489	1.570743
Li	2.942059	-0.315132	0.003629
O	2.625197	-2.067139	-0.760078
O	4.778057	-0.337005	0.540130
C	1.441666	-2.827420	-0.593530
H	0.684414	-2.553335	-1.350294
H	1.659622	-3.906983	-0.677087
H	1.048760	-2.618438	0.409940
C	3.306542	-2.337893	-1.971684
H	2.649614	-2.167549	-2.842972
H	4.169836	-1.659868	-2.033423
H	3.666207	-3.382262	-1.991181
C	5.586858	-1.464656	0.809920
H	6.014014	-1.407813	1.827412
H	4.952371	-2.358457	0.734182
H	6.411848	-1.541156	0.078309
C	5.461974	0.902570	0.613422
H	6.301743	0.928019	-0.104607
H	4.734369	1.684974	0.355641
H	5.853873	1.072794	1.632343
C	-1.639976	0.566217	0.246948
C	-2.679407	1.459175	-0.056617
C	-2.020933	-0.724206	0.654936
C	-4.021422	1.092157	0.041186
H	-2.448514	2.481608	-0.367516
C	-3.355189	-1.104211	0.767932
H	-1.249988	-1.467351	0.886014
C	-4.401451	-0.205747	0.451134
H	-3.578249	-2.120854	1.094155
H	-4.778653	1.837666	-0.204827
N	-5.731121	-0.582347	0.535255
C	-6.762736	0.424115	0.391983
C	-6.072993	-1.842086	1.163067
H	-7.747554	-0.057053	0.459223
H	-6.708425	1.208539	1.172528
H	-6.705249	0.922455	-0.590107
H	-7.162540	-1.975523	1.133124
H	-5.621591	-2.695422	0.629648
H	-5.749096	-1.895610	2.221140

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	C4	1.451836
N1	O2	1.387439
N1	C3	1.452958
C3	H5	1.102024
C3	C6	1.527395
C3	C14	1.541266
C4	H7	1.101472
C4	H8	1.110271
C4	H9	1.102530
C6	H11	1.101515
C6	H10	1.102347
C6	H12	1.100317
C13	O15	1.187790
C13	C14	1.324735
C14	C35	1.489679
Li16	O2	1.804670
Li16	O15	2.156484
Li16	O18	1.912904
Li16	O17	1.937312
O17	C19	1.416514
O17	C23	1.416167
O18	C27	1.413698
O18	C31	1.417625
C19	H20	1.105100
C19	H22	1.097725
C19	H21	1.104510
C23	H25	1.099457
C23	H26	1.104738
C23	H24	1.104407
C27	H28	1.104981
C27	H30	1.105312
C27	H29	1.098722
C31	H33	1.099098
C31	H34	1.104881
C31	H32	1.105181
C35	C37	1.405978
C35	C36	1.403546
C36	C38	1.394730
C36	H39	1.093316
C37	C40	1.391909
C37	H41	1.095453
C38	H44	1.090736
C38	C42	1.413165
C40	H43	1.090752
C40	C42	1.415013
C42	N45	1.384531
N45	C46	1.448352
N45	C47	1.448436
C46	H50	1.102791
C46	H48	1.098139
C46	H49	1.107936
C47	H53	1.107832
C47	H51	1.098096
C47	H52	1.102942

Solvation input


CPCM Dielectric	-0.02918969942224Eh
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	-1083.93701320559444	Eh
Nuclear Repulsion	2090.70290262227036	Eh
Electronic Energy	-3174.60800081430034	Eh
One Electron Energy	-5631.84503212524760	Eh
Two Electron Energy	2457.23703131094726	Eh
Potential Energy	-2162.40222275194446	Eh
Kinetic Energy	1078.46520954634980	Eh
Virial Ratio	2.00507369510932

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.675385082	0.843008688	0.167623606
y	-6.356438917	3.378079767	-2.978359150
z	-6.050903183	5.832719265	-0.218183918
μ [Debye]			7.602621547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1083.93701321	Eh
Dispersion correction	-0.10786446	Eh
Final Single Point Energy	-1084.04487766	Eh
CPCM Dielectric	-0.0291897	Eh
Nuclear Repulsion	2090.70290262	Eh

Report data

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