GENERAL INFO

Title: BECLAMIDE_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286147
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C10H13ClNO
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C6 1.390322
C1 C2 1.382990
C1 H7 1.081863
C2 C3 1.394748
C2 H8 1.084104
C3 C12 1.509060
C3 C4 1.392728
C4 C5 1.389908
C4 H9 1.084461
C5 C6 1.384324
C5 H10 1.081739
C6 H11 1.081905
C12 N15 1.476962
C12 H13 1.090602
C12 H14 1.088691
N15 C16 1.299233
N15 H17 1.008664
C16 C19 1.490846
C16 O18 1.292026
O18 H26 0.978448
C19 C22 1.528272
C19 H20 1.091299
C19 H21 1.088943
C22 Cl25 1.778846
C22 H23 1.086930
C22 H24 1.085907

Total SCF energy

Value Units
Total Energy -978.90684504 Eh
Nuclear Repulsion 885.10554330 Eh
Electronic Energy -1864.01238833 Eh
One Electron Energy -3079.08516318 Eh
Two Electron Energy 1215.07277485 Eh
Potential Energy -1954.39431946 Eh
Kinetic Energy 975.48747442 Eh
Virial Ratio 2.00350529
Dispersion correction -0.011578392 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 6.03412 -6.54946 -0.51534
y -6.05400 4.43338 -1.62062
z -1.28864 1.44142 0.15277
μ [Debye] 4.33994

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -978.90684504 Eh
Final Single Point Energy -978.92037053
Nuclear Repulsion 885.1055433 Eh
Zero point vibrational energy 0.22007869 Eh
Dispersion correction -0.011578392 Eh
Total enthalpy -978.68706866 Eh
Final Gibbs free energy -978.73884199 Eh

Report data Creative Commons License
This HTML file Creative Commons License