SP_constrD8_179-5

Title:	SP_constrD8_179-5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503560
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_179-5
N	1.265540	1.633203	-1.161818
O	1.969408	1.084629	-0.101233
C	-0.041533	1.989177	-0.645709
C	1.190821	0.671059	-2.246444
H	-0.696779	2.190687	-1.507542
C	0.032774	3.241112	0.226247
H	2.212041	0.442559	-2.590315
H	0.710540	-0.282164	-1.940530
H	0.626865	1.097422	-3.092345
H	0.410271	4.093072	-0.362273
H	-0.959387	3.502795	0.626731
H	0.716326	3.064427	1.069886
C	0.093115	0.052911	0.926381
C	-0.662281	0.812540	0.137151
O	0.755706	-0.626738	1.630946
Li	2.553621	-0.552540	0.359242
O	2.586122	-2.221550	-0.591738
O	4.109220	-0.521875	1.474447
C	1.453561	-2.987161	-0.961876
H	1.222537	-2.855714	-2.033826
H	1.627161	-4.059417	-0.760266
H	0.600197	-2.642529	-0.362563
C	3.754689	-2.548087	-1.322521
H	3.595675	-2.396944	-2.405144
H	4.563132	-1.885912	-0.981843
H	4.047701	-3.598099	-1.143659
C	4.808798	-1.616496	2.032112
H	4.758213	-1.594024	3.135646
H	4.335578	-2.539704	1.669719
H	5.869107	-1.605334	1.720625
C	4.595075	0.747623	1.878662
H	5.648414	0.878115	1.571162
H	3.966888	1.501829	1.383943
H	4.522756	0.861583	2.975354
C	-2.119957	0.544352	0.102600
C	-3.022519	1.474022	-0.447435
C	-2.657837	-0.652302	0.624052
C	-4.392445	1.221745	-0.475968
H	-2.660751	2.420210	-0.853987
C	-4.022942	-0.905900	0.602772
H	-1.992615	-1.409403	1.050967
C	-4.914815	0.030015	0.048666
H	-4.408531	-1.842586	1.013970
H	-5.069684	1.963405	-0.907908
C	-6.334096	-0.230335	0.020432
C	-7.526593	-0.448218	-0.003730
H	-8.588091	-0.641733	-0.024808

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	1.386075
N1	C4	1.451798
N1	C3	1.449664
C3	H5	1.101231
C3	C14	1.543591
C3	C6	1.527472
C4	H7	1.101522
C4	H9	1.102443
C4	H8	1.110355
C6	H12	1.100085
C6	H10	1.102132
C6	H11	1.101476
C13	C14	1.330618
C13	O15	1.182100
C14	C35	1.482544
Li16	O2	1.798239
Li16	O18	1.914291
Li16	O15	2.203460
Li16	O17	1.921201
O17	C19	1.416283
O17	C23	1.416411
O18	C31	1.418122
O18	C27	1.413717
C19	H21	1.104770
C19	H20	1.104413
C19	H22	1.098261
C23	H25	1.099144
C23	H26	1.104705
C23	H24	1.104628
C27	H28	1.104921
C27	H29	1.098899
C27	H30	1.105171
C31	H33	1.099178
C31	H34	1.104966
C31	H32	1.105037
C35	C36	1.407637
C35	C37	1.411810
C36	C38	1.393253
C36	H39	1.091528
C37	H41	1.094522
C37	C40	1.388624
C38	H44	1.093291
C38	C42	1.402972
C40	C42	1.406559
C40	H43	1.093226
C42	C45	1.443239
C45	C46	1.212479
C46	H47	1.079199

Solvation input


CPCM Dielectric	-0.02855320773420Eh
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	-1026.06581844686025	Eh
Nuclear Repulsion	1863.53068493588535	Eh
Electronic Energy	-2889.56690782924852	Eh
One Electron Energy	-5099.46586273557114	Eh
Two Electron Energy	2209.89895490632261	Eh
Potential Energy	-2047.00666342676868	Eh
Kinetic Energy	1020.94084497990832	Eh
Virial Ratio	2.00501985349313

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	23.199030671	-20.919302107	2.279728564
y	-4.119321511	1.514435197	-2.604886314
z	-4.805719412	4.715565809	-0.090153603
μ [Debye]			8.801642274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1026.06581845	Eh
Dispersion correction	-0.09783484	Eh
Final Single Point Energy	-1026.16365329	Eh
CPCM Dielectric	-0.02855321	Eh
Nuclear Repulsion	1863.53068494	Eh

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