GENERAL INFO

Title: /prot-deprot-site Benzamide_Prot1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495075
Program: Orca 6.1.1 - RELEASE
Author: Haack, Alexander: Ieritano, Christian
Formula: C7H8NO
Calculation type: Geometry optimization
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 1.301145
O1 H17 0.963064
N2 H15 1.005660
N2 H16 1.007241
N2 C9 1.311002
C3 C9 1.449322
C3 C5 1.399035
C3 C4 1.400404
C4 H10 1.083071
C4 C6 1.377898
C5 C7 1.380894
C5 H11 1.080520
C6 H12 1.081155
C6 C8 1.390703
C7 H13 1.081201
C7 C8 1.387387
C8 H14 1.082288

Total SCF energy

Value Units
Total Energy -401.34182419128814 Eh
Nuclear Repulsion 419.41349517979739 Eh
Electronic Energy -820.75531961264221 Eh
One Electron Energy -1362.41577272223208 Eh
Two Electron Energy 541.66045310958987 Eh
Potential Energy -800.91434355282320 Eh
Kinetic Energy 399.57251936153506 Eh
Virial Ratio 2.00442799427894

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -0.057938530 2.331470397 2.273531867
y 1.869331915 -1.137680066 0.731651850
z 0.018752999 -0.010110176 0.008642823
μ [Debye] 6.070767404

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -401.34182419 Eh
Dispersion correction -0.00450141 Eh
Final Single Point Energy -401.34675147 Eh
Nuclear Repulsion 419.41349518 Eh
Zero point vibrational energy 0.14205712 Eh
Total enthalpy -401.19697881 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00593432 Eh
Rotational entropy 0.01363996 Eh
Translational entropy 0.01915457 Eh
Final entropy 0.03872886 Eh
Final Gibbs free energy -401.23570767 Eh

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