SP_D0

Title:	SP_D0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484759
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_D0
N	0.176546	1.407002	-1.670279
O	0.841721	1.093059	-0.444004
C	-1.251177	1.539000	-1.275590
C	0.410073	0.286606	-2.573028
H	-1.855468	1.170771	-2.121588
C	-1.595064	3.004834	-1.013347
H	1.491768	0.175054	-2.735572
H	-0.002456	-0.665721	-2.189490
H	-0.062944	0.523651	-3.537477
H	-1.465405	3.612235	-1.924302
H	-2.638607	3.102453	-0.674412
H	-0.942071	3.411437	-0.224126
C	-0.087816	0.464746	0.432422
C	-1.359586	0.648497	-0.052511
O	0.470479	-0.111073	1.402867
Li	2.145238	-0.243718	0.423762
O	2.239009	-1.892070	-0.529305
O	3.885836	0.455200	0.696039
C	1.228405	-2.880372	-0.408436
H	0.687324	-3.003792	-1.363202
H	1.667387	-3.850915	-0.115904
H	0.527526	-2.544643	0.367539
C	3.181326	-2.160190	-1.551391
H	2.677716	-2.277470	-2.527272
H	3.875754	-1.310238	-1.604738
H	3.750229	-3.080491	-1.328434
C	5.014875	-0.332821	1.032906
H	5.365836	-0.095493	2.052677
H	4.714603	-1.389224	0.992077
H	5.838441	-0.160696	0.317440
C	4.133609	1.852360	0.715496
H	4.927188	2.115203	-0.006117
H	3.201501	2.359631	0.430952
H	4.436800	2.180522	1.725328
C	-2.594147	0.131426	0.515940
C	-3.839593	0.365074	-0.111597
C	-2.605984	-0.634616	1.707226
C	-5.027237	-0.140630	0.419139
H	-3.879131	0.951942	-1.033590
C	-3.796340	-1.136398	2.230338
H	-1.658772	-0.828927	2.215295
C	-5.019581	-0.896494	1.594296
H	-5.972579	0.060313	-0.095716
H	-3.768614	-1.725295	3.153332
H	-5.951430	-1.291281	2.009821

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	1.457662
N1	C3	1.487144
N1	O2	1.429954
O2	C13	1.423706
C3	H5	1.102938
C3	C14	1.516796
C3	C6	1.528299
C4	H7	1.099513
C4	H8	1.106439
C4	H9	1.100044
C6	H11	1.101539
C6	H12	1.102087
C6	H10	1.102536
C13	C14	1.373435
C13	O15	1.258977
C14	C35	1.454180
Li16	O18	1.895337
Li16	O2	2.058919
Li16	O15	1.944495
Li16	O17	1.906356
O17	C19	1.418686
O17	C23	1.415807
O18	C31	1.419093
O18	C27	1.417457
C19	H21	1.104642
C19	H22	1.098218
C19	H20	1.104346
C23	H25	1.098861
C23	H26	1.104678
C23	H24	1.104410
C27	H29	1.099008
C27	H28	1.104279
C27	H30	1.104436
C31	H34	1.104253
C31	H33	1.098688
C31	H32	1.104346
C35	C36	1.414047
C35	C37	1.416377
C36	C38	1.395677
C36	H39	1.093640
C37	H41	1.092292
C37	C40	1.393692
C38	C42	1.397277
C38	H43	1.095046
C40	C42	1.399436
C40	H44	1.095211
C42	H45	1.094011

Solvation input


CPCM Dielectric	-0.02969940791220Eh
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	-949.91994556373834	Eh
Nuclear Repulsion	1703.67178089244362	Eh
Electronic Energy	-2653.55964714919446	Eh
One Electron Energy	-4679.27769630196872	Eh
Two Electron Energy	2025.71804915277403	Eh
Potential Energy	-1895.10333977303571	Eh
Kinetic Energy	945.18339420929726	Eh
Virial Ratio	2.00501125113228

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	12.796783045	-8.438469869	4.358313176
y	-2.898193279	1.555439300	-1.342753979
z	-8.768599279	7.152678925	-1.615920354
μ [Debye]			12.297963845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-949.91994556	Eh
Dispersion correction	-0.08979984	Eh
Final Single Point Energy	-950.0097454	Eh
CPCM Dielectric	-0.02969941	Eh
Nuclear Repulsion	1703.67178089	Eh

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