SP_constrD18_178-5

Title:	SP_constrD18_178-5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503534
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H29LiN2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

53
SP_constrD18_178-5
N	1.471884	1.786537	-1.465162
O	2.367732	1.309969	-0.518448
C	0.251613	2.130833	-0.756170
C	1.252317	0.771182	-2.479151
H	-0.542124	2.282764	-1.505326
C	0.430998	3.419992	0.042734
H	2.207444	0.564185	-2.987278
H	0.872860	-0.182106	-2.054696
H	0.532213	1.136008	-3.230192
H	0.690236	4.253210	-0.630836
H	-0.492202	3.679705	0.584616
H	1.243188	3.293911	0.774251
C	0.687257	0.332566	0.896771
C	-0.202780	0.970964	0.153091
O	1.463069	-0.245457	1.584544
Li	2.943455	-0.315676	0.008225
O	2.623666	-2.071729	-0.744136
O	4.776681	-0.340069	0.553689
C	1.441965	-2.833928	-0.574573
H	0.687036	-2.570042	-1.337250
H	1.663518	-3.913644	-0.646263
H	1.044364	-2.616136	0.425192
C	3.307458	-2.348054	-1.953073
H	2.650643	-2.186659	-2.826157
H	4.167624	-1.666417	-2.018810
H	3.671826	-3.390914	-1.964949
C	5.581929	-1.467970	0.832502
H	6.009944	-1.404043	1.849225
H	4.944537	-2.360349	0.764605
H	6.406255	-1.553374	0.101099
C	5.464491	0.897945	0.615878
H	6.304880	0.913938	-0.101724
H	4.739435	1.679987	0.349841
H	5.856246	1.076432	1.633450
C	-1.635400	0.572280	0.244129
C	-2.671240	1.470452	-0.056030
C	-2.020547	-0.720393	0.640407
C	-4.014389	1.105882	0.033203
H	-2.436128	2.494863	-0.357257
C	-3.356168	-1.098166	0.745017
H	-1.252007	-1.466884	0.868668
C	-4.398961	-0.194589	0.431115
H	-3.583025	-2.116839	1.062162
H	-4.769026	1.855047	-0.209646
N	-5.729506	-0.568474	0.506703
C	-6.758827	0.440108	0.362077
C	-6.077453	-1.835055	1.117054
H	-7.744691	-0.039676	0.423142
H	-6.706803	1.221466	1.145747
H	-6.696009	0.942135	-0.617898
H	-7.167379	-1.964053	1.082876
H	-5.627684	-2.683162	0.573817
H	-5.756411	-1.903320	2.175080

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	1.387778
N1	C4	1.451664
N1	C3	1.452677
C3	H5	1.101969
C3	C6	1.527206
C3	C14	1.542247
C4	H8	1.110364
C4	H7	1.101503
C4	H9	1.102593
C6	H11	1.101538
C6	H12	1.100303
C6	H10	1.102340
C13	O15	1.187024
C13	C14	1.323925
C14	C35	1.489845
Li16	O15	2.163621
Li16	O2	1.803209
Li16	O18	1.912810
Li16	O17	1.937017
O17	C19	1.416374
O17	C23	1.416141
O18	C27	1.413620
O18	C31	1.417614
C19	H22	1.097748
C19	H21	1.104541
C19	H20	1.105093
C23	H25	1.099471
C23	H26	1.104745
C23	H24	1.104414
C27	H28	1.104993
C27	H30	1.105331
C27	H29	1.098735
C31	H32	1.105198
C31	H33	1.099123
C31	H34	1.104890
C35	C36	1.403486
C35	C37	1.405837
C36	C38	1.394605
C36	H39	1.093359
C37	C40	1.391955
C37	H41	1.095448
C38	H44	1.090734
C38	C42	1.413313
C40	H43	1.090752
C40	C42	1.415063
C42	N45	1.384144
N45	C46	1.448329
N45	C47	1.448386
C46	H48	1.098112
C46	H49	1.107865
C46	H50	1.102873
C47	H53	1.107767
C47	H51	1.098065
C47	H52	1.103034

Solvation input


CPCM Dielectric	-0.02923879649290Eh
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	-1083.93675490412397	Eh
Nuclear Repulsion	2090.51172339035611	Eh
Electronic Energy	-3174.41651788400713	Eh
One Electron Energy	-5631.44712911717124	Eh
Two Electron Energy	2457.03061123316411	Eh
Potential Energy	-2162.40120921431526	Eh
Kinetic Energy	1078.46445431019129	Eh
Virial Ratio	2.00507415944222

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.693811240	0.798825451	0.105014211
y	-6.427305625	3.428571925	-2.998733700
z	-6.059480074	5.888573222	-0.170906852
μ [Debye]			7.639209265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1083.9367549	Eh
Dispersion correction	-0.10782943	Eh
Final Single Point Energy	-1084.04458434	Eh
CPCM Dielectric	-0.0292388	Eh
Nuclear Repulsion	2090.51172339	Eh

Report data

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