SP_constrD9_179-5

Title:	SP_constrD9_179-5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503564
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H23LiN2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

46
SP_constrD9_179-5
N	0.970575	1.824889	-1.267573
O	1.803153	1.322730	-0.280229
C	-0.311657	2.053715	-0.631760
C	0.884938	0.877051	-2.364685
H	-1.061836	2.186229	-1.426793
C	-0.282289	3.308733	0.238195
H	1.889350	0.740323	-2.795579
H	0.509204	-0.117251	-2.044149
H	0.221183	1.270429	-3.151843
H	-0.054393	4.193470	-0.378068
H	-1.252703	3.466848	0.734872
H	0.494488	3.206526	1.010500
C	0.180375	0.143752	0.904165
C	-0.726593	0.820638	0.197855
O	0.976133	-0.461388	1.533933
Li	2.580245	-0.274005	0.030295
O	2.532220	-1.932040	-0.943046
O	4.302671	-0.182353	0.851221
C	1.407458	-2.776965	-1.107519
H	0.959021	-2.646151	-2.108325
H	1.695160	-3.835690	-0.978517
H	0.667018	-2.509947	-0.341710
C	3.550046	-2.152487	-1.903398
H	3.164168	-1.998005	-2.926747
H	4.358681	-1.433357	-1.710945
H	3.951144	-3.178373	-1.820320
C	5.136002	-1.256558	1.240888
H	5.292779	-1.254817	2.334541
H	4.638175	-2.192069	0.950523
H	6.117491	-1.195270	0.736812
C	4.808081	1.098849	1.189119
H	5.782638	1.275318	0.699296
H	4.075233	1.836595	0.833444
H	4.931536	1.193244	2.283001
C	-2.140172	0.404179	0.310660
C	-3.182733	1.213620	-0.183491
C	-2.496005	-0.821538	0.919021
C	-4.513363	0.820096	-0.080412
H	-2.961363	2.174507	-0.650533
C	-3.819416	-1.220120	1.030109
H	-1.717675	-1.484607	1.308555
C	-4.843581	-0.399527	0.526791
H	-4.066711	-2.173684	1.503220
H	-5.304061	1.466011	-0.470274
C	-6.221029	-0.809454	0.633770
N	-7.328340	-1.139847	0.720243

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	1.452372
N1	O2	1.385712
N1	C3	1.449392
C3	H5	1.101093
C3	C14	1.543020
C3	C6	1.527336
C4	H7	1.101457
C4	H9	1.102241
C4	H8	1.110205
C6	H10	1.102033
C6	H12	1.100129
C6	H11	1.101541
C13	C14	1.334031
C13	O15	1.181538
C14	C35	1.477961
Li16	O2	1.802737
Li16	O18	1.910254
Li16	O15	2.206630
Li16	O17	1.923221
O17	C19	1.416347
O17	C23	1.416631
O18	C31	1.418130
O18	C27	1.414283
C19	H21	1.104678
C19	H20	1.104455
C19	H22	1.098186
C23	H25	1.099125
C23	H26	1.104637
C23	H24	1.104540
C27	H30	1.105065
C27	H29	1.098783
C27	H28	1.104834
C31	H33	1.099018
C31	H34	1.104866
C31	H32	1.104911
C35	C37	1.413896
C35	C36	1.409366
C36	C38	1.391425
C36	H39	1.091071
C37	H41	1.094164
C37	C40	1.386587
C38	H44	1.092887
C38	C42	1.401863
C40	H43	1.092828
C40	C42	1.405566
C42	C45	1.441127
C45	N46	1.158782

Solvation input


CPCM Dielectric	-0.03167972065134Eh
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	-1042.17047029366472	Eh
Nuclear Repulsion	1870.09025034287765	Eh
Electronic Energy	-2912.22864572035905	Eh
One Electron Energy	-5133.47448495470962	Eh
Two Electron Energy	2221.24583923435057	Eh
Potential Energy	-2079.22723831830535	Eh
Kinetic Energy	1037.05676802464063	Eh
Virial Ratio	2.00493097622685

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	30.518051665	-25.960158439	4.557893226
y	-0.871390835	-0.982767903	-1.854158739
z	-8.806720923	8.095698251	-0.711022673
μ [Debye]			12.637069294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1042.17047029	Eh
Dispersion correction	-0.09697055	Eh
Final Single Point Energy	-1042.26744084	Eh
CPCM Dielectric	-0.03167972	Eh
Nuclear Repulsion	1870.09025034	Eh

Report data

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