SP_constrD9_178-5

Title:	SP_constrD9_178-5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503562
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H23LiN2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

46
SP_constrD9_178-5
N	1.029341	1.810244	-1.201207
O	1.792277	1.293690	-0.166974
C	-0.283212	2.049396	-0.632363
C	0.993344	0.864432	-2.303629
H	-0.996372	2.167018	-1.463033
C	-0.294297	3.318153	0.218205
H	2.019423	0.711147	-2.673371
H	0.580756	-0.122811	-2.008618
H	0.386083	1.271688	-3.128267
H	-0.046387	4.194967	-0.401639
H	-1.283935	3.479004	0.674345
H	0.451850	3.230747	1.021951
C	0.172157	0.155225	0.932142
C	-0.719875	0.827221	0.198341
O	0.940015	-0.459669	1.591165
Li	2.562933	-0.313921	0.147682
O	2.502634	-1.961270	-0.843496
O	4.288621	-0.243771	0.963065
C	1.368276	-2.791380	-1.017812
H	0.931236	-2.655647	-2.022999
H	1.640482	-3.853728	-0.885107
H	0.624145	-2.513226	-0.259632
C	3.522516	-2.190176	-1.799551
H	3.142768	-2.029954	-2.824296
H	4.337528	-1.479695	-1.602129
H	3.912604	-3.220342	-1.717000
C	5.103339	-1.331966	1.354011
H	5.256706	-1.333881	2.448123
H	4.591274	-2.258937	1.061111
H	6.087205	-1.285922	0.853043
C	4.814851	1.028342	1.303485
H	5.792935	1.189092	0.815371
H	4.095499	1.779282	0.948073
H	4.938065	1.119307	2.397662
C	-2.136884	0.419227	0.286923
C	-3.164256	1.213476	-0.261686
C	-2.513350	-0.785731	0.924608
C	-4.498085	0.825248	-0.183547
H	-2.928208	2.158474	-0.753263
C	-3.840034	-1.179090	1.010498
H	-1.748100	-1.436345	1.358382
C	-4.848189	-0.374115	0.452255
H	-4.102531	-2.116611	1.506952
H	-5.276042	1.459444	-0.616022
C	-6.228814	-0.778973	0.532772
N	-7.338805	-1.105405	0.597934

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	1.385113
N1	C4	1.452994
N1	C3	1.450370
C3	H5	1.101111
C3	C14	1.540927
C3	C6	1.527525
C4	H7	1.101383
C4	H9	1.102112
C4	H8	1.109914
C6	H10	1.102029
C6	H12	1.100174
C6	H11	1.101508
C13	C14	1.336325
C13	O15	1.184066
C14	C35	1.477234
Li16	O15	2.176867
Li16	O2	1.810340
Li16	O18	1.909913
Li16	O17	1.923494
O17	C23	1.416545
O17	C19	1.416417
O18	C31	1.418124
O18	C27	1.414487
C19	H20	1.104458
C19	H21	1.104667
C19	H22	1.098152
C23	H25	1.099092
C23	H26	1.104638
C23	H24	1.104528
C27	H30	1.105025
C27	H28	1.104810
C27	H29	1.098761
C31	H32	1.104873
C31	H34	1.104844
C31	H33	1.098952
C35	C37	1.414317
C35	C36	1.409715
C36	C38	1.391376
C36	H39	1.091049
C37	H41	1.094105
C37	C40	1.386434
C38	H44	1.092912
C38	C42	1.401888
C40	H43	1.092848
C40	C42	1.405701
C42	C45	1.441013
C45	N46	1.158829

Solvation input


CPCM Dielectric	-0.03148383365828Eh
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	-1042.17110285403328	Eh
Nuclear Repulsion	1872.38715447052664	Eh
Electronic Energy	-2914.52636684810705	Eh
One Electron Energy	-5138.08428300959076	Eh
Two Electron Energy	2223.55791616148372	Eh
Potential Energy	-2079.23030152497904	Eh
Kinetic Energy	1037.05919867094576	Eh
Virial Ratio	2.00492923083816

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	30.645856432	-25.985603464	4.660252968
y	-1.153791549	-0.688598616	-1.842390165
z	-8.393960463	7.675696927	-0.718263536
μ [Debye]			12.867690578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1042.17110285	Eh
Dispersion correction	-0.09715726	Eh
Final Single Point Energy	-1042.26826012	Eh
CPCM Dielectric	-0.03148383	Eh
Nuclear Repulsion	1872.38715447	Eh

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