TSCD14

Title:	TSCD14
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484827
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H23LiN2O6
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

47
TSCD14
N	1.205880	1.413205	-1.452110
O	2.417248	0.914282	-1.124839
C	0.578972	2.208776	-0.580752
C	0.435811	0.579382	-2.348685
H	-0.378965	2.582845	-0.954695
C	1.401618	3.173523	0.226910
H	1.032904	0.369449	-3.248504
H	0.184278	-0.379669	-1.858915
H	-0.493919	1.090544	-2.638953
H	1.887631	3.889266	-0.457576
H	0.760771	3.729893	0.924587
H	2.193383	2.659582	0.788042
C	0.741820	0.504204	1.471046
C	-0.237646	1.004644	0.817462
O	1.760967	0.162331	2.008222
Li	2.762184	-0.289938	0.233965
O	2.104498	-2.083105	-0.102867
O	4.681899	-0.269277	0.578556
C	1.629759	-3.017641	0.846825
H	0.627954	-3.388794	0.564368
H	2.318139	-3.878413	0.929708
H	1.569218	-2.508774	1.817982
C	2.191362	-2.598519	-1.417958
H	1.198302	-2.921808	-1.778978
H	2.566984	-1.795279	-2.066199
H	2.881933	-3.460548	-1.458361
C	5.440898	-0.872235	-0.454655
H	6.503145	-0.953008	-0.162373
H	5.039643	-1.881868	-0.620363
H	5.367867	-0.291109	-1.391534
C	5.138801	1.029012	0.919970
H	5.080558	1.709143	0.052234
H	4.493012	1.408872	1.723964
H	6.181103	0.990258	1.284156
C	-1.612997	0.597226	0.590355
C	-2.597223	1.533857	0.209030
C	-2.002581	-0.756528	0.727246
C	-3.910333	1.144270	-0.028660
H	-2.330546	2.589010	0.112941
C	-3.309655	-1.158096	0.496812
H	-1.252016	-1.498488	1.013110
C	-4.254343	-0.200210	0.115637
H	-3.600450	-2.204088	0.604273
H	-4.665824	1.876141	-0.318314
N	-5.633031	-0.617129	-0.136799
O	-5.911084	-1.797732	-0.012277
O	-6.443986	0.233286	-0.461515

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	1.350349
N1	C3	1.336118
N1	C4	1.446414
C3	H5	1.094260
C3	C6	1.503263
C4	H9	1.099973
C4	H7	1.100121
C4	H8	1.105858
C6	H10	1.103185
C6	H12	1.098133
C6	H11	1.098629
C13	C14	1.279440
C13	O15	1.201705
C14	C35	1.452294
Li16	O18	1.950506
Li16	O2	1.848100
Li16	O15	2.086857
Li16	O17	1.939447
O17	C19	1.414443
O17	C23	1.415154
O18	C31	1.418054
O18	C27	1.416744
C19	H22	1.098070
C19	H21	1.105290
C19	H20	1.105056
C23	H24	1.104997
C23	H26	1.105267
C23	H25	1.098409
C27	H28	1.104682
C27	H30	1.104891
C27	H29	1.099010
C31	H33	1.098974
C31	H34	1.104775
C31	H32	1.104054
C35	C36	1.411165
C35	C37	1.415332
C36	C38	1.390156
C36	H39	1.092565
C37	H41	1.093422
C37	C40	1.386650
C38	H44	1.091009
C38	C42	1.395275
C40	C42	1.398312
C40	H43	1.090967
C42	N45	1.462302
N45	O47	1.219137
N45	O46	1.219280

Solvation input


CPCM Dielectric	-0.02417742145254Eh
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	-1153.19642193556206	Eh
Nuclear Repulsion	2081.52198884986456	Eh
Electronic Energy	-3234.69123183701095	Eh
One Electron Energy	-5708.40377324346628	Eh
Two Electron Energy	2473.71254140645533	Eh
Potential Energy	-2293.93815458880408	Eh
Kinetic Energy	1140.74173265324202	Eh
Virial Ratio	2.01091806227984

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	34.374646587	-30.629187959	3.745458628
y	-1.877635321	1.188986223	-0.688649098
z	-7.238660789	6.611830112	-0.626830677
μ [Debye]			9.810028010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1153.19642194	Eh
Dispersion correction	-0.09870434	Eh
Final Single Point Energy	-1153.29554932	Eh
CPCM Dielectric	-0.02417742	Eh
Nuclear Repulsion	2081.52198885	Eh
Zero point vibrational energy	0.37772161	Eh


Total enthalpy	-1152.88790876	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04856218	Eh
Rotational entropy	0.01678825	Eh
Translational entropy	0.02058049	Eh
Final entropy	0.08593092	Eh
Final Gibbs free energy	-1152.97450456	Eh

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