GENERAL INFO

Title: D6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484822
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C16H26LiNO5
Calculation type: Geometry optimization Minimum
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 1.429906
N1 C4 1.457660
N1 C3 1.487524
O2 C13 1.426071
C3 C6 1.528331
C3 H5 1.103329
C3 C14 1.516207
C4 H9 1.100091
C4 H7 1.099638
C4 H8 1.106357
C6 H11 1.101598
C6 H10 1.102595
C6 H12 1.102077
C13 C14 1.369956
C13 O15 1.261916
C14 C35 1.458986
Li16 O2 2.068011
Li16 O18 1.898043
Li16 O15 1.937437
Li16 O17 1.905800
O17 C23 1.415691
O17 C19 1.418600
O18 C31 1.419400
O18 C27 1.417437
C19 H20 1.104348
C19 H22 1.098258
C19 H21 1.104615
C23 H25 1.098931
C23 H26 1.104679
C23 H24 1.104433
C27 H30 1.104376
C27 H29 1.098974
C27 H28 1.104351
C31 H32 1.104248
C31 H34 1.104496
C31 H33 1.098678
C35 C36 1.406587
C35 C37 1.417096
C36 H39 1.093576
C36 C38 1.401186
C37 C40 1.388901
C37 H41 1.092404
C38 C42 1.396820
C38 H44 1.091556
C40 H43 1.094003
C40 C42 1.403548
C42 O45 1.366887
O45 C46 1.412923
C46 H48 1.098576
C46 H49 1.103972
C46 H47 1.104083

Solvation input

CPCM Dielectric -0.03247307100456Eh

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 -1063.35696293245019 Eh
Nuclear Repulsion 1956.28249552248371 Eh
Electronic Energy -3019.60499543260767 Eh
One Electron Energy -5337.76821597788785 Eh
Two Electron Energy 2318.16322054528018 Eh
Potential Energy -2114.63727699035962 Eh
Kinetic Energy 1051.28031405790944 Eh
Virial Ratio 2.01148756303438

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 11.931136430 -8.267436766 3.663699664
y -1.962123937 0.701933722 -1.260190215
z -10.204090443 8.171449511 -2.032640933
μ [Debye] 11.120882955

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1063.35696293 Eh
Dispersion correction -0.09669495 Eh
Final Single Point Energy -1063.4552027 Eh
CPCM Dielectric -0.03247307 Eh
Nuclear Repulsion 1956.28249552 Eh
Zero point vibrational energy 0.41232869 Eh
Total enthalpy -1063.01468737 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.04548036 Eh
Rotational entropy 0.01673817 Eh
Translational entropy 0.0205156 Eh
Final entropy 0.08273413 Eh
Final Gibbs free energy -1063.09474415 Eh

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