SP_constrD8_179-0

Title:	SP_constrD8_179-0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503559
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H24LiNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

47
SP_constrD8_179-0
N	1.267061	1.644602	-1.134862
O	1.940419	1.090656	-0.057950
C	-0.053860	1.991298	-0.647163
C	1.221924	0.687285	-2.225940
H	-0.696394	2.177394	-1.521946
C	-0.009381	3.251489	0.215171
H	2.252191	0.459693	-2.542163
H	0.731906	-0.266561	-1.938468
H	0.682759	1.119057	-3.085040
H	0.363542	4.104234	-0.375094
H	-1.010345	3.502018	0.600586
H	0.665179	3.091035	1.069235
C	0.094454	0.060188	0.930130
C	-0.666193	0.812771	0.136933
O	0.753319	-0.618016	1.641784
Li	2.544043	-0.547771	0.386941
O	2.564555	-2.205594	-0.584606
O	4.122142	-0.522545	1.469147
C	1.427398	-2.973770	-0.935005
H	1.170224	-2.833510	-1.999914
H	1.611299	-4.046940	-0.747871
H	0.586776	-2.639106	-0.312365
C	3.715779	-2.516397	-1.348841
H	3.526185	-2.359209	-2.425594
H	4.527238	-1.849447	-1.025269
H	4.022760	-3.565024	-1.185835
C	4.837562	-1.622237	1.996281
H	4.819082	-1.609516	3.100908
H	4.353774	-2.542110	1.639405
H	5.888423	-1.607981	1.654512
C	4.623646	0.743158	1.866474
H	5.667176	0.873284	1.526753
H	3.982642	1.502528	1.396810
H	4.586162	0.850007	2.965645
C	-2.122015	0.536518	0.104447
C	-3.028543	1.445423	-0.473628
C	-2.655488	-0.648836	0.656114
C	-4.396940	1.184419	-0.500030
H	-2.671382	2.382317	-0.904905
C	-4.018844	-0.911110	0.636654
H	-1.987775	-1.389823	1.106846
C	-4.914439	0.004290	0.054560
H	-4.400305	-1.838515	1.071991
H	-5.076838	1.910249	-0.954262
C	-6.332074	-0.264695	0.029377
C	-7.523283	-0.489846	0.008416
H	-8.583642	-0.689622	-0.009321

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	1.385643
N1	C4	1.452221
N1	C3	1.450131
C3	C14	1.542298
C3	H5	1.101239
C3	C6	1.527639
C4	H8	1.110216
C4	H7	1.101474
C4	H9	1.102351
C6	H10	1.102115
C6	H12	1.100092
C6	H11	1.101471
C13	C14	1.331963
C13	O15	1.183434
C14	C35	1.482157
Li16	O2	1.801869
Li16	O18	1.913688
Li16	O15	2.187752
Li16	O17	1.921640
O17	C19	1.416333
O17	C23	1.416323
O18	C31	1.418231
O18	C27	1.413867
C19	H21	1.104777
C19	H20	1.104465
C19	H22	1.098329
C23	H25	1.099085
C23	H26	1.104729
C23	H24	1.104559
C27	H30	1.105133
C27	H29	1.098898
C27	H28	1.104855
C31	H33	1.099142
C31	H34	1.104988
C31	H32	1.105124
C35	C37	1.412089
C35	C36	1.407861
C36	C38	1.393316
C36	H39	1.091483
C37	H41	1.094560
C37	C40	1.388491
C38	H44	1.093351
C38	C42	1.402883
C40	H43	1.093211
C40	C42	1.406727
C42	C45	1.443148
C45	C46	1.212481
C46	H47	1.079160

Solvation input


CPCM Dielectric	-0.02847687634087Eh
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	-1026.06608042339667	Eh
Nuclear Repulsion	1864.79194167455466	Eh
Electronic Energy	-2890.82850231218572	Eh
One Electron Energy	-5102.00264750563747	Eh
Two Electron Energy	2211.17414519345175	Eh
Potential Energy	-2047.00820887169402	Eh
Kinetic Energy	1020.94212844829747	Eh
Virial Ratio	2.00501884664402

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	23.241995103	-20.869271811	2.372723292
y	-4.018950281	1.441832375	-2.577117906
z	-5.064861990	4.892530014	-0.172331976
μ [Debye]			8.914810999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1026.06608042	Eh
Dispersion correction	-0.09793816	Eh
Final Single Point Energy	-1026.16401858	Eh
CPCM Dielectric	-0.02847688	Eh
Nuclear Repulsion	1864.79194167	Eh

Report data

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