SP_constrD0_179-5

Title:	SP_constrD0_179-5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503524
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H24LiNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

45
SP_constrD0_179-5
N	0.111126	1.492832	-1.643196
O	1.134518	1.434367	-0.707241
C	-1.122596	1.712603	-0.910215
C	0.083419	0.261079	-2.410873
H	-1.959444	1.527980	-1.602129
C	-1.210565	3.149088	-0.400094
H	1.036057	0.159133	-2.954404
H	-0.048142	-0.637942	-1.772477
H	-0.734832	0.293642	-3.149049
H	-1.174986	3.856265	-1.244761
H	-2.147314	3.311821	0.156238
H	-0.363493	3.359136	0.269936
C	-0.224732	0.458809	1.036731
C	-1.262444	0.700670	0.247071
O	0.697062	0.233767	1.743383
Li	2.088914	0.105403	0.046244
O	2.098240	-1.802728	-0.272521
O	3.906427	0.550427	0.433761
C	1.125759	-2.724972	0.186470
H	0.284541	-2.802423	-0.525961
H	1.574462	-3.724822	0.323572
H	0.754133	-2.365205	1.154671
C	2.757024	-2.216252	-1.456352
H	2.033150	-2.396029	-2.270775
H	3.447315	-1.415287	-1.757979
H	3.334661	-3.140728	-1.277524
C	4.938209	-0.325108	0.843942
H	5.395571	0.021702	1.788051
H	4.493076	-1.317184	1.001010
H	5.723328	-0.397121	0.069334
C	4.330449	1.883347	0.202710
H	5.112290	1.914186	-0.577748
H	3.449755	2.445773	-0.137911
H	4.728690	2.332707	1.130134
C	-2.551715	0.021852	0.542194
C	-3.772930	0.556822	0.095297
C	-2.589946	-1.181296	1.275254
C	-4.981941	-0.086820	0.371121
H	-3.787528	1.493933	-0.466223
C	-3.798075	-1.816124	1.557749
H	-1.654970	-1.637156	1.617035
C	-5.004618	-1.274281	1.104270
H	-5.917194	0.352761	0.010850
H	-3.795174	-2.749632	2.128810
H	-5.952761	-1.775586	1.319130

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	1.388078
N1	C3	1.451768
N1	C4	1.451658
C3	C6	1.526909
C3	H5	1.101429
C3	C14	1.543657
C4	H9	1.102497
C4	H8	1.110449
C4	H7	1.101516
C6	H10	1.102192
C6	H12	1.100269
C6	H11	1.101583
C13	C14	1.326237
C13	O15	1.183091
C14	C35	1.486644
Li16	O2	1.801321
Li16	O18	1.910908
Li16	O15	2.198638
Li16	O17	1.934596
O17	C19	1.416660
O17	C23	1.416494
O18	C27	1.413996
O18	C31	1.417694
C19	H21	1.104460
C19	H22	1.097703
C19	H20	1.105081
C23	H25	1.099557
C23	H26	1.104672
C23	H24	1.104354
C27	H28	1.104898
C27	H30	1.105267
C27	H29	1.098649
C31	H34	1.104824
C31	H33	1.099076
C31	H32	1.105143
C35	C37	1.409398
C35	C36	1.406156
C36	H39	1.092563
C36	C38	1.397162
C37	H41	1.094898
C37	C40	1.393695
C38	H43	1.094406
C38	C42	1.395738
C40	C42	1.398207
C40	H44	1.094329
C42	H45	1.093822

Solvation input


CPCM Dielectric	-0.02553154286816Eh
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	-949.86602462154985	Eh
Nuclear Repulsion	1703.10576949772917	Eh
Electronic Energy	-2652.94385995023094	Eh
One Electron Energy	-4677.86510396856465	Eh
Two Electron Energy	2024.92124401833348	Eh
Potential Energy	-1895.00082436356070	Eh
Kinetic Energy	945.13479974201096	Eh
Virial Ratio	2.00500587311020

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	11.562330023	-9.693596186	1.868733838
y	-4.245509828	1.731736163	-2.513773665
z	-7.663510153	7.757757350	0.094247198
μ [Debye]			7.965244981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-949.86602462	Eh
Dispersion correction	-0.09250737	Eh
Final Single Point Energy	-949.95853199	Eh
CPCM Dielectric	-0.02553154	Eh
Nuclear Repulsion	1703.1057695	Eh

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