SP_constrD14

Title:	SP_constrD14
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484783
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
N	1.376620	1.884399	-1.235545
O	2.168751	1.380980	-0.216335
C	0.062374	2.088303	-0.660883
C	1.358730	0.951182	-2.347911
H	-0.647106	2.232234	-1.490367
C	0.036505	3.322837	0.237696
H	2.384502	0.836754	-2.732587
H	0.986351	-0.053767	-2.057964
H	0.725542	1.343873	-3.160252
H	0.290176	4.222560	-0.345789
H	-0.959853	3.463676	0.685813
H	0.772543	3.207469	1.047079
C	0.485068	0.147305	0.862073
C	-0.386593	0.832889	0.118458
O	1.254844	-0.458145	1.518769
Li	2.980503	-0.189264	0.119407
O	3.100687	-1.822460	-0.880331
O	4.581998	-0.040108	1.149418
C	2.024668	-2.689231	-1.192572
H	1.702122	-2.554995	-2.240202
H	2.318472	-3.742967	-1.039069
H	1.188345	-2.448576	-0.522405
C	4.238558	-2.012724	-1.702859
H	3.985397	-1.851510	-2.765804
H	5.002013	-1.282384	-1.399785
H	4.644794	-3.032381	-1.578855
C	5.419092	-1.081039	1.613847
H	5.445391	-1.100085	2.718215
H	5.009297	-2.032654	1.247767
H	6.448575	-0.957495	1.231545
C	4.976667	1.255677	1.569832
H	5.989038	1.494819	1.197210
H	4.248939	1.964127	1.149620
H	4.971918	1.325790	2.672452
C	-1.796006	0.399826	0.143306
C	-2.820427	1.213154	-0.385709
C	-2.169654	-0.847355	0.698887
C	-4.149573	0.805421	-0.366171
H	-2.586032	2.189036	-0.812847
C	-3.490903	-1.263915	0.728042
H	-1.406218	-1.514355	1.109828
C	-4.475491	-0.430487	0.190166
H	-3.760834	-2.229859	1.157100
H	-4.931121	1.446395	-0.776628
N	-5.871469	-0.863217	0.211187
O	-6.132026	-1.946523	0.706099
O	-6.713298	-0.122356	-0.266918

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	1.385529
N1	C4	1.452092
N1	C3	1.448812
C3	H5	1.100964
C3	C6	1.527150
C3	C14	1.544347
C4	H7	1.101489
C4	H9	1.102285
C4	H8	1.110251
C6	H10	1.101955
C6	H12	1.100074
C6	H11	1.101532
C13	C14	1.335208
C13	O15	1.179141
C14	C35	1.474655
Li16	O18	1.909962
Li16	O2	1.799258
Li16	O15	2.237948
Li16	O17	1.918658
O17	C19	1.416546
O17	C23	1.416864
O18	C31	1.418298
O18	C27	1.414199
C19	H22	1.098396
C19	H21	1.104646
C19	H20	1.104348
C23	H25	1.099142
C23	H26	1.104584
C23	H24	1.104506
C27	H30	1.105103
C27	H29	1.098871
C27	H28	1.104845
C31	H34	1.104857
C31	H32	1.104958
C31	H33	1.099121
C35	C37	1.415536
C35	C36	1.410956
C36	C38	1.390416
C36	H39	1.090749
C37	C40	1.385666
C37	H41	1.093890
C38	H44	1.090935
C38	C42	1.393988
C40	H43	1.090872
C40	C42	1.397615
C42	N45	1.461661
N45	O47	1.219072
N45	O46	1.219172

Solvation input


CPCM Dielectric	-0.02774355466929Eh
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	-1154.48760213405694	Eh
Nuclear Repulsion	2050.79290658167520	Eh
Electronic Energy	-3205.24996530887893	Eh
One Electron Energy	-5649.86081196051964	Eh
Two Electron Energy	2444.61084665164071	Eh
Potential Energy	-2303.57814275408100	Eh
Kinetic Energy	1149.09054062002406	Eh
Virial Ratio	2.00469681136799

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	38.805184970	-34.123500560	4.681684410
y	1.113682924	-2.880282584	-1.766599661
z	-6.743384399	6.360936612	-0.382447788
μ [Debye]			12.756004991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1154.48760213	Eh
Dispersion correction	-0.09785938	Eh
Final Single Point Energy	-1154.58546151	Eh
CPCM Dielectric	-0.02774355	Eh
Nuclear Repulsion	2050.79290658	Eh

Report data

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