GENERAL INFO

Title: /prot-deprot-site Benzamide_Prot2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495076
Program: Orca 6.1.1 - RELEASE
Author: Haack, Alexander: Ieritano, Christian
Formula: C7H8NO
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
O1 C9 1.176842
N2 H15 1.019644
N2 H17 1.019629
N2 C9 1.586507
N2 H16 1.020272
C3 C9 1.450893
C3 C5 1.399389
C3 C4 1.398643
C4 C6 1.380325
C4 H10 1.083615
C5 H11 1.081729
C5 C7 1.380132
C6 H12 1.081197
C6 C8 1.389693
C7 H13 1.081284
C7 C8 1.388998
C8 H14 1.082245

Total SCF energy

Value Units
Total Energy -401.31887503759134 Eh
Nuclear Repulsion 415.18015286536115 Eh
Electronic Energy -816.49902863517059 Eh
One Electron Energy -1354.06413173381475 Eh
Two Electron Energy 537.56510309864416 Eh
Potential Energy -800.88553959128944 Eh
Kinetic Energy 399.56666455369810 Eh
Virial Ratio 2.00438527694959

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -0.741437325 2.418502158 1.677064833
y 4.192911966 -2.114747060 2.078164906
z -0.288122654 0.135217522 -0.152905132
μ [Debye] 6.798868174

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -401.31887504 Eh
Dispersion correction -0.00475947 Eh
Final Single Point Energy -401.32450739 Eh
Nuclear Repulsion 415.18015287 Eh
Zero point vibrational energy 0.14196798 Eh
Total enthalpy -401.17361298 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00859996 Eh
Rotational entropy 0.01367469 Eh
Translational entropy 0.01915457 Eh
Final entropy 0.04142922 Eh
Final Gibbs free energy -401.2150422 Eh

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