GENERAL INFO

Title: TSCD6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484833
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C16H26LiNO5
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 1.351696
N1 C4 1.446184
N1 C3 1.335116
C3 C6 1.502701
C3 H5 1.094429
C4 H7 1.100201
C4 H9 1.099964
C4 H8 1.105712
C6 H11 1.098716
C6 H10 1.103299
C6 H12 1.098138
C13 C14 1.272735
C13 O15 1.210559
C14 C35 1.462891
Li16 O17 1.945926
Li16 O18 1.958891
Li16 O2 1.856250
Li16 O15 2.054966
O17 C19 1.413955
O17 C23 1.414434
O18 C31 1.417402
O18 C27 1.415955
C19 H21 1.105440
C19 H22 1.098022
C19 H20 1.105241
C23 H26 1.105407
C23 H25 1.098403
C23 H24 1.105118
C27 H28 1.104887
C27 H29 1.098960
C27 H30 1.104901
C31 H33 1.098925
C31 H34 1.104977
C31 H32 1.104052
C35 C37 1.412894
C35 C36 1.401614
C36 H39 1.094174
C36 C38 1.400847
C37 H41 1.094480
C37 C40 1.388037
C38 H44 1.091158
C38 C42 1.397748
C40 H43 1.093536
C40 C42 1.405032
C42 O45 1.361394
O45 C46 1.415978
C46 H49 1.103740
C46 H47 1.103748
C46 H48 1.098307

Solvation input

CPCM Dielectric -0.02311434524693Eh

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 -1063.27656965857250 Eh
Nuclear Repulsion 1956.73725716619492 Eh
Electronic Energy -3019.98864054727801 Eh
One Electron Energy -5338.10740801331303 Eh
Two Electron Energy 2318.11876746603502 Eh
Potential Energy -2114.28384170014533 Eh
Kinetic Energy 1051.00727204157283 Eh
Virial Ratio 2.01167384655024

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 9.415497917 -8.915827401 0.499670516
y -1.100847969 0.404932692 -0.695915276
z -8.840443208 7.613432533 -1.227010675
μ [Debye] 3.803810595

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1063.27656966 Eh
Dispersion correction -0.09924126 Eh
Final Single Point Energy -1063.37603199 Eh
CPCM Dielectric -0.02311435 Eh
Nuclear Repulsion 1956.73725717 Eh
Zero point vibrational energy 0.40760114 Eh
Total enthalpy -1062.93876663 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.04806275 Eh
Rotational entropy 0.01665551 Eh
Translational entropy 0.0205156 Eh
Final entropy 0.08523386 Eh
Final Gibbs free energy -1063.02311442 Eh

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