D0

Title:	D0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484814
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H24LiNO4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

45
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	-0.02923878848791Eh
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	-948.88437879304399	Eh
Nuclear Repulsion	1713.50415040426060	Eh
Electronic Energy	-2662.35657758538855	Eh
One Electron Energy	-4696.85971693209103	Eh
Two Electron Energy	2034.50313934670226	Eh
Potential Energy	-1886.79896146188116	Eh
Kinetic Energy	937.91458266883717	Eh
Virial Ratio	2.01169594366791

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	12.796783045	-8.514477963	4.282305083
y	-2.898193279	1.530906548	-1.367286731
z	-8.768599279	7.043757277	-1.724842002
μ [Debye]			12.238352142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-948.88437879	Eh
Dispersion correction	-0.08979984	Eh
Final Single Point Energy	-948.97944644	Eh
CPCM Dielectric	-0.02923879	Eh
Nuclear Repulsion	1713.5041504	Eh
Zero point vibrational energy	0.37974773	Eh


Total enthalpy	-948.57395996	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.040465	Eh
Rotational entropy	0.01635464	Eh
Translational entropy	0.02037574	Eh
Final entropy	0.07719539	Eh
Final Gibbs free energy	-948.65115535	Eh

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