SP_constrD8_178-0

Title:	SP_constrD8_178-0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503557
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_178-0
N	1.277165	1.667864	-1.038102
O	1.867837	1.100583	0.078517
C	-0.076870	1.993520	-0.629431
C	1.312246	0.722737	-2.141582
H	-0.679763	2.144765	-1.538533
C	-0.107337	3.271580	0.207169
H	2.363064	0.502117	-2.386452
H	0.803927	-0.234370	-1.902161
H	0.835837	1.166340	-3.030900
H	0.262185	4.124545	-0.384892
H	-1.130389	3.497558	0.547003
H	0.536017	3.149408	1.091219
C	0.088257	0.076294	0.962360
C	-0.678364	0.811906	0.153023
O	0.735759	-0.596536	1.695908
Li	2.514238	-0.540647	0.495352
O	2.494580	-2.169794	-0.528261
O	4.174930	-0.529676	1.441035
C	1.354008	-2.963985	-0.800854
H	0.991413	-2.792477	-1.829974
H	1.588634	-4.036371	-0.676807
H	0.567556	-2.682446	-0.088034
C	3.572796	-2.405249	-1.415568
H	3.266433	-2.227355	-2.461720
H	4.384125	-1.711089	-1.154860
H	3.939505	-3.442939	-1.319864
C	4.936585	-1.643675	1.864430
H	5.029837	-1.659655	2.965215
H	4.415755	-2.553026	1.533973
H	5.947487	-1.620727	1.418662
C	4.724018	0.724563	1.810526
H	5.729798	0.854141	1.371763
H	4.048170	1.498278	1.420326
H	4.795803	0.810663	2.909629
C	-2.129714	0.519422	0.110212
C	-3.034438	1.374194	-0.548556
C	-2.664084	-0.631216	0.731882
C	-4.398933	1.094450	-0.586784
H	-2.678918	2.282964	-1.037436
C	-4.023109	-0.912431	0.699607
H	-1.999803	-1.329027	1.251105
C	-4.915968	-0.051491	0.035613
H	-4.403705	-1.812069	1.190583
H	-5.076153	1.778552	-1.105217
C	-6.329112	-0.341348	-0.003017
C	-7.516217	-0.586340	-0.035994
H	-8.572889	-0.803675	-0.064528

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	1.453329
N1	O2	1.384752
N1	C3	1.451370
C3	H5	1.101282
C3	C6	1.527830
C3	C14	1.539559
C4	H8	1.109849
C4	H7	1.101296
C4	H9	1.102105
C6	H10	1.102103
C6	H12	1.100170
C6	H11	1.101448
C13	O15	1.187456
C13	C14	1.335612
C14	C35	1.481147
Li16	O18	1.911108
Li16	O2	1.812518
Li16	O17	1.924134
Li16	O15	2.146496
O17	C19	1.416316
O17	C23	1.416087
O18	C31	1.418146
O18	C27	1.414346
C19	H21	1.104739
C19	H20	1.104526
C19	H22	1.098127
C23	H25	1.099128
C23	H26	1.104733
C23	H24	1.104508
C27	H30	1.105060
C27	H29	1.098811
C27	H28	1.104843
C31	H32	1.104942
C31	H34	1.104805
C31	H33	1.098937
C35	C36	1.408239
C35	C37	1.412796
C36	H39	1.091449
C36	C38	1.393400
C37	C40	1.388190
C37	H41	1.094441
C38	H44	1.093341
C38	C42	1.402813
C40	H43	1.093279
C40	C42	1.406877
C42	C45	1.443082
C45	C46	1.212570
C46	H47	1.079168

Solvation input


CPCM Dielectric	-0.02831752745510Eh
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	-1026.06649745718869	Eh
Nuclear Repulsion	1868.65289936710042	Eh
Electronic Energy	-2894.69004861522399	Eh
One Electron Energy	-5109.75166670518229	Eh
Two Electron Energy	2215.06161808995830	Eh
Potential Energy	-2047.01413859891841	Eh
Kinetic Energy	1020.94764114172972	Eh
Virial Ratio	2.00501382843662

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	23.421144497	-20.821235152	2.599909345
y	-3.772309774	1.277558685	-2.494751089
z	-5.805286000	5.418211110	-0.387074890
μ [Debye]			9.211392686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1026.06649746	Eh
Dispersion correction	-0.09829416	Eh
Final Single Point Energy	-1026.16479162	Eh
CPCM Dielectric	-0.02831753	Eh
Nuclear Repulsion	1868.65289937	Eh

Report data

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