GENERAL INFO

Title: Meprobamate_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285269
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H19N2O4
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
O1 C9 1.435401
O1 C14 1.321038
O2 C10 1.458220
O2 C15 1.293825
O3 C14 1.232958
O4 C15 1.266474
O4 H34 1.047180
N5 C14 1.330718
N5 H31 1.002995
N5 H30 1.002983
N6 C15 1.318648
N6 H33 1.004733
N6 H32 1.004242
C7 C8 1.542991
C7 C9 1.534716
C7 C11 1.532304
C7 C10 1.530955
C8 C12 1.526538
C8 H16 1.094916
C8 H17 1.094127
C9 H19 1.091676
C9 H18 1.087375
C10 H21 1.088515
C10 H20 1.087645
C11 H23 1.090480
C11 H22 1.090306
C11 H24 1.088050
C12 C13 1.523729
C12 H25 1.092199
C12 H26 1.091925
C13 H28 1.091576
C13 H27 1.091187
C13 H29 1.089234

Total SCF energy

Value Units
Total Energy -764.73885487 Eh
Nuclear Repulsion 1144.13203717 Eh
Electronic Energy -1908.87089204 Eh
One Electron Energy -3297.32619224 Eh
Two Electron Energy 1388.45530020 Eh
Potential Energy -1525.69409441 Eh
Kinetic Energy 760.95523954 Eh
Virial Ratio 2.00497219
Dispersion correction -0.016684025 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -15.64644 17.19870 1.55226
y -9.95424 9.89739 -0.05685
z -0.03367 0.03454 0.00087
μ [Debye] 3.94818

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -764.73885487 Eh
Final Single Point Energy -764.75758079
Nuclear Repulsion 1144.13203717 Eh
Zero point vibrational energy 0.29696779 Eh
Dispersion correction -0.016684025 Eh
Total enthalpy -764.44284889 Eh
Final Gibbs free energy -764.50290239 Eh

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