GENERAL INFO

Title: TSCD19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484830
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C17H21LiN4O6
Calculation type: Geometry optimization TS
Method: DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
N1 O2 1.349566
N1 C3 1.337491
N1 C4 1.446410
C3 H5 1.094707
C3 C6 1.503755
C4 H7 1.099983
C4 H9 1.099934
C4 H8 1.105992
C6 H12 1.098144
C6 H10 1.102955
C6 H11 1.098540
C13 C14 1.284042
C13 O15 1.195783
C14 C35 1.446320
Li16 O2 1.841248
Li16 O15 2.131803
Li16 O17 1.936012
Li16 O18 1.944291
O17 C19 1.415226
O17 C23 1.416145
O18 C27 1.417231
O18 C31 1.418225
C19 H22 1.098071
C19 H21 1.105083
C19 H20 1.105087
C23 H26 1.105042
C23 H25 1.098459
C23 H24 1.104859
C27 H28 1.104557
C27 H29 1.099139
C27 H30 1.104817
C31 H33 1.098939
C31 H34 1.104633
C31 H32 1.104214
C35 C36 1.407430
C35 C37 1.411337
C36 H39 1.091292
C36 C38 1.398302
C37 C40 1.394012
C37 H41 1.091788
C38 C46 1.446141
C38 C42 1.401326
C40 C48 1.445866
C40 C42 1.404788
C42 N43 1.463902
N43 O45 1.214756
N43 O44 1.215084
C46 N47 1.156143
C48 N49 1.156250

Solvation input

CPCM Dielectric -0.03840493193618Eh

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 -1337.56124617840601 Eh
Nuclear Repulsion 2560.18173032217010 Eh
Electronic Energy -3897.70551942656812 Eh
One Electron Energy -6908.70591356350906 Eh
Two Electron Energy 3011.00039413694094 Eh
Potential Energy -2661.01431012786225 Eh
Kinetic Energy 1323.45306394945624 Eh
Virial Ratio 2.01066013039167

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 51.554793180 -46.128435130 5.426358050
y 0.246729011 -0.421998884 -0.175269873
z -7.559974525 7.227546018 -0.332428507
μ [Debye] 13.825743322

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1337.56124618 Eh
Dispersion correction -0.11131495 Eh
Final Single Point Energy -1337.67540465 Eh
CPCM Dielectric -0.03840493 Eh
Nuclear Repulsion 2560.18173032 Eh
Zero point vibrational energy 0.37528103 Eh
Total enthalpy -1337.26579829 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.05493214 Eh
Rotational entropy 0.01713648 Eh
Translational entropy 0.02077797 Eh
Final entropy 0.09284659 Eh
Final Gibbs free energy -1337.35683342 Eh

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