GENERAL INFO

Title: Promecarb_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285188
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 1.461440
C1 H18 1.088361
C1 H16 1.086008
C1 H17 1.085776
N2 C3 1.302001
N2 H19 1.008281
C3 O5 1.297753
C3 O4 1.293941
O4 H33 0.973343
O5 C6 1.427604
C6 C7 1.379730
C6 C12 1.377150
C7 C8 1.389562
C7 H20 1.082202
C8 C9 1.501044
C8 C10 1.395713
C9 H23 1.091253
C9 H22 1.089351
C9 H21 1.088341
C10 C11 1.387834
C10 H24 1.084134
C11 C13 1.513125
C11 C12 1.397421
C12 H25 1.083460
C13 C14 1.529948
C13 C15 1.529629
C13 H26 1.092312
C14 H27 1.092229
C14 H28 1.090075
C14 H29 1.089860
C15 H30 1.092631
C15 H32 1.090761
C15 H31 1.089785

Total SCF energy

Value Units
Total Energy -673.17280671 Eh
Nuclear Repulsion 1003.24359037 Eh
Electronic Energy -1676.41639708 Eh
One Electron Energy -2887.22512079 Eh
Two Electron Energy 1210.80872372 Eh
Potential Energy -1342.81311382 Eh
Kinetic Energy 669.64030712 Eh
Virial Ratio 2.00527522
Dispersion correction -0.012777780 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 7.91054 -10.70054 -2.79001
y -5.25988 5.24073 -0.01915
z -2.59203 2.53186 -0.06017
μ [Debye] 7.09345

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -673.17280671 Eh
Final Single Point Energy -673.18731074
Nuclear Repulsion 1003.24359037 Eh
Zero point vibrational energy 0.28694226 Eh
Dispersion correction -0.012777780 Eh
Total enthalpy -672.88283064 Eh
Final Gibbs free energy -672.94313288 Eh

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