GENERAL INFO

Title: Promecarb_0d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285185
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 1.461432
C1 H17 1.088361
C1 H16 1.086015
C1 H18 1.085769
N2 C3 1.302000
N2 H19 1.008284
C3 O5 1.297756
C3 O4 1.293943
O4 H33 0.973344
O5 C6 1.427601
C6 C7 1.379729
C6 C12 1.377154
C7 C8 1.389564
C7 H20 1.082203
C8 C9 1.501045
C8 C10 1.395711
C9 H22 1.091254
C9 H23 1.089349
C9 H21 1.088342
C10 C11 1.387837
C10 H24 1.084133
C11 C13 1.513125
C11 C12 1.397419
C12 H25 1.083460
C13 C15 1.529951
C13 C14 1.529627
C13 H26 1.092312
C14 H27 1.092629
C14 H28 1.090762
C14 H29 1.089785
C15 H30 1.092229
C15 H32 1.090075
C15 H31 1.089859

Total SCF energy

Value Units
Total Energy -673.17280602 Eh
Nuclear Repulsion 1003.23728911 Eh
Electronic Energy -1676.41009512 Eh
One Electron Energy -2887.21272608 Eh
Two Electron Energy 1210.80263096 Eh
Potential Energy -1342.81300029 Eh
Kinetic Energy 669.64019427 Eh
Virial Ratio 2.00527539
Dispersion correction -0.012777535 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 7.91077 -10.70086 -2.79009
y -5.25914 5.23986 -0.01928
z 2.59120 -2.53116 0.06004
μ [Debye] 7.09367

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -673.17280602 Eh
Final Single Point Energy -673.18731061
Nuclear Repulsion 1003.23728911 Eh
Zero point vibrational energy 0.28694164 Eh
Dispersion correction -0.012777535 Eh
Total enthalpy -672.88283039 Eh
Final Gibbs free energy -672.94313678 Eh

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