GENERAL INFO

Title: Meprobamate_0d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285267
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H19N2O4
Calculation type: Geometry optimization Minimum
Method: ( 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
O1 C9 1.431362
O1 C14 1.330823
O2 C10 1.470074
O2 C15 1.285088
O3 C14 1.224833
O4 C15 1.303556
O4 H34 0.964531
N5 C14 1.334800
N5 H30 1.002642
N5 H31 1.002452
N6 C15 1.296797
N6 H32 1.039422
N6 H33 1.007376
C7 C8 1.544037
C7 C9 1.536897
C7 C11 1.532044
C7 C10 1.531534
C8 C12 1.526479
C8 H16 1.094772
C8 H17 1.094263
C9 H19 1.091381
C9 H18 1.087829
C10 H21 1.088322
C10 H20 1.087273
C11 H23 1.090584
C11 H22 1.090557
C11 H24 1.087879
C12 C13 1.523758
C12 H26 1.091978
C12 H25 1.091810
C13 H28 1.091524
C13 H27 1.091258
C13 H29 1.089237

Total SCF energy

Value Units
Total Energy -764.73096064 Eh
Nuclear Repulsion 1135.88670937 Eh
Electronic Energy -1900.61767001 Eh
One Electron Energy -3280.85625822 Eh
Two Electron Energy 1380.23858820 Eh
Potential Energy -1525.67875660 Eh
Kinetic Energy 760.94779595 Eh
Virial Ratio 2.00497165
Dispersion correction -0.016702437 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -16.39800 17.97541 1.57741
y -8.60430 8.73381 0.12951
z -0.24804 0.06271 -0.18534
μ [Debye] 4.05045

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -764.73096064 Eh
Nuclear Repulsion 1135.88670937 Eh
Zero point vibrational energy 0.29837365 Eh
Dispersion correction -0.016702437 Eh

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