GENERAL INFO

Title: Promecarb_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285187
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C12H18NO2
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 N2 1.462196
C1 H17 1.087851
C1 H18 1.087428
C1 H16 1.085055
N2 C3 1.302254
N2 H19 1.007513
C3 O4 1.296370
C3 O5 1.294072
O4 H33 0.972427
O5 C6 1.429136
C6 C7 1.379532
C6 C12 1.376557
C7 C8 1.389602
C7 H20 1.082187
C8 C9 1.501075
C8 C10 1.395619
C9 H23 1.091200
C9 H22 1.089438
C9 H21 1.088316
C10 C11 1.387874
C10 H24 1.084158
C11 C13 1.513086
C11 C12 1.397318
C12 H25 1.083348
C13 C14 1.530189
C13 C15 1.529438
C13 H26 1.092338
C14 H27 1.092237
C14 H28 1.090085
C14 H29 1.089860
C15 H30 1.092533
C15 H32 1.090765
C15 H31 1.089738

Total SCF energy

Value Units
Total Energy -673.17271322 Eh
Nuclear Repulsion 1006.25006416 Eh
Electronic Energy -1679.42277738 Eh
One Electron Energy -2893.21413323 Eh
Two Electron Energy 1213.79135585 Eh
Potential Energy -1342.81345865 Eh
Kinetic Energy 669.64074544 Eh
Virial Ratio 2.00527442
Dispersion correction -0.012954664 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 8.96918 -11.67295 -2.70377
y -3.25774 3.05629 -0.20145
z 1.95061 -2.26940 -0.31879
μ [Debye] 6.93896

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -673.17271322 Eh
Final Single Point Energy -673.18737458
Nuclear Repulsion 1006.25006416 Eh
Zero point vibrational energy 0.28679275 Eh
Dispersion correction -0.012954664 Eh
Total enthalpy -672.88297083 Eh
Final Gibbs free energy -672.94371664 Eh

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