GENERAL INFO

Title: Mexacarbate_0e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285242
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C12H19N2O2
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 1.450459
C1 H18 1.089983
C1 H19 1.088753
C1 H17 1.086683
N2 C3 1.339919
N2 H20 1.003488
C3 O5 1.384678
C3 O4 1.201667
O5 C6 1.362667
C6 C16 1.385703
C6 C7 1.382735
C7 C8 1.388867
C7 H21 1.081842
C8 C9 1.508393
C8 C10 1.394249
C9 H23 1.091290
C9 H24 1.088282
C9 H22 1.087274
C10 N11 1.486455
C10 C14 1.397744
N11 C12 1.494098
N11 C13 1.493980
N11 H35 1.018358
C12 H27 1.087788
C12 H25 1.086455
C12 H26 1.084128
C13 H29 1.087662
C13 H28 1.086517
C13 H30 1.083195
C14 C15 1.509040
C14 C16 1.383526
C15 H31 1.094874
C15 H33 1.093889
C15 H32 1.086507
C16 H34 1.078901

Total SCF energy

Value Units
Total Energy -728.52976864 Eh
Nuclear Repulsion 1134.03693555 Eh
Electronic Energy -1862.56670419 Eh
One Electron Energy -3223.20682424 Eh
Two Electron Energy 1360.64012005 Eh
Potential Energy -1453.24565236 Eh
Kinetic Energy 724.71588372 Eh
Virial Ratio 2.00526259
Dispersion correction -0.015013082 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -17.52592 13.66523 -3.86070
y -3.35487 2.98290 -0.37197
z 2.50364 -1.92011 0.58353
μ [Debye] 9.96951

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -728.52976864 Eh
Final Single Point Energy -728.54685393
Nuclear Repulsion 1134.03693555 Eh
Zero point vibrational energy 0.30621472 Eh
Dispersion correction -0.015013082 Eh
Total enthalpy -728.22218347 Eh
Final Gibbs free energy -728.28380761 Eh

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