SP_constrD6_178-5

Title:	SP_constrD6_178-5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503554
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H26LiNO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

49
SP_constrD6_178-5
N	1.242645	1.682665	-1.438932
O	2.095839	1.275544	-0.423815
C	-0.013192	2.043313	-0.804881
C	1.085944	0.607841	-2.402375
H	-0.779169	2.124398	-1.592807
C	0.103486	3.386811	-0.087772
H	2.067109	0.388240	-2.851970
H	0.698459	-0.325836	-1.943149
H	0.398917	0.918605	-3.206694
H	0.367418	4.180499	-0.805675
H	-0.845674	3.656415	0.401977
H	0.890317	3.330599	0.679174
C	0.412388	0.363953	0.973207
C	-0.469559	0.933434	0.162895
O	1.177918	-0.155379	1.715945
Li	2.708097	-0.305176	0.190748
O	2.416844	-2.107970	-0.458363
O	4.532147	-0.276535	0.763198
C	1.235295	-2.864625	-0.262505
H	0.485832	-2.639122	-1.042707
H	1.460144	-3.945781	-0.281217
H	0.829113	-2.601260	0.722707
C	3.117851	-2.448764	-1.641006
H	2.474545	-2.332179	-2.531038
H	3.981191	-1.773779	-1.729479
H	3.479451	-3.491463	-1.592339
C	5.346229	-1.380207	1.107589
H	5.753973	-1.264661	2.128024
H	4.721485	-2.283144	1.068257
H	6.185242	-1.486877	0.396054
C	5.204160	0.971624	0.781660
H	6.057154	0.965906	0.079037
H	4.475551	1.732471	0.468368
H	5.574958	1.200550	1.796942
C	-1.896185	0.519336	0.253319
C	-2.932409	1.361028	-0.170720
C	-2.262128	-0.742632	0.768574
C	-4.277316	0.977670	-0.087839
H	-2.704815	2.352145	-0.570714
C	-3.590727	-1.132022	0.865998
H	-1.484856	-1.443823	1.089278
C	-4.614863	-0.273103	0.435865
H	-3.856607	-2.114032	1.266523
H	-5.045352	1.672341	-0.431573
O	-5.888177	-0.736867	0.560384
C	-6.952161	0.094584	0.133690
H	-6.877328	0.324195	-0.943245
H	-7.878918	-0.465483	0.317088
H	-6.981828	1.037412	0.706713

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	1.451904
N1	O2	1.387137
N1	C3	1.452313
C3	H5	1.101872
C3	C6	1.527366
C3	C14	1.541653
C4	H8	1.110309
C4	H7	1.101383
C4	H9	1.102501
C6	H11	1.101565
C6	H10	1.102264
C6	H12	1.100213
C13	C14	1.326177
C13	O15	1.186340
C14	C35	1.488259
Li16	O2	1.803115
Li16	O18	1.911983
Li16	O15	2.165667
Li16	O17	1.938102
O17	C19	1.416667
O17	C23	1.416402
O18	C31	1.417689
O18	C27	1.414011
C19	H22	1.097719
C19	H21	1.104448
C19	H20	1.105107
C23	H25	1.099449
C23	H26	1.104692
C23	H24	1.104351
C27	H28	1.104941
C27	H30	1.105262
C27	H29	1.098703
C31	H33	1.099050
C31	H34	1.104851
C31	H32	1.105129
C35	C37	1.411370
C35	C36	1.400719
C36	C38	1.400931
C36	H39	1.092752
C37	H41	1.094839
C37	C40	1.387909
C38	H44	1.091146
C38	C42	1.397368
C40	H43	1.093369
C40	C42	1.404141
C42	O45	1.360849
O45	C46	1.416136
C46	H47	1.103680
C46	H48	1.098266
C46	H49	1.103703

Solvation input


CPCM Dielectric	-0.02755243341350Eh
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	-1064.46436666458476	Eh
Nuclear Repulsion	1955.83814959571941	Eh
Electronic Energy	-3020.27298044471809	Eh
One Electron Energy	-5338.47844398020516	Eh
Two Electron Energy	2318.20546353548707	Eh
Potential Energy	-2123.69602505678313	Eh
Kinetic Energy	1059.23165839219837	Eh
Virial Ratio	2.00494009807102

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	10.815091433	-9.931505726	0.883585707
y	-3.088321985	0.807477175	-2.280844810
z	-8.583212001	8.125719927	-0.457492074
μ [Debye]			6.325082251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.46436666	Eh
Dispersion correction	-0.0993404	Eh
Final Single Point Energy	-1064.56370706	Eh
CPCM Dielectric	-0.02755243	Eh
Nuclear Repulsion	1955.8381496	Eh

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