GENERAL INFO

Title: Mexacarbate_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285246
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C12H19N2O2
Calculation type: Geometry optimization
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 1.460999
C1 H19 1.088418
C1 H17 1.086040
C1 H18 1.085778
N2 C3 1.302459
N2 H20 1.008187
C3 O5 1.296755
C3 O4 1.293878
O4 H35 0.973633
O5 C6 1.429208
C6 C16 1.377636
C6 C7 1.377290
C7 C8 1.389055
C7 H21 1.082900
C8 C9 1.502023
C8 C10 1.413075
C9 H23 1.090487
C9 H24 1.089390
C9 H22 1.088237
C10 C14 1.413166
C10 N11 1.389926
N11 C12 1.445897
N11 C13 1.444520
C12 H27 1.094976
C12 H26 1.094053
C12 H25 1.087836
C13 H30 1.095446
C13 H29 1.093654
C13 H28 1.088212
C14 C15 1.501535
C14 C16 1.389135
C15 H33 1.090494
C15 H31 1.089501
C15 H32 1.088392
C16 H34 1.083178

Total SCF energy

Value Units
Total Energy -728.50993510 Eh
Nuclear Repulsion 1133.66266815 Eh
Electronic Energy -1862.17260325 Eh
One Electron Energy -3222.03019950 Eh
Two Electron Energy 1359.85759625 Eh
Potential Energy -1453.21596149 Eh
Kinetic Energy 724.70602639 Eh
Virial Ratio 2.00524890
Dispersion correction -0.014857719 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 12.28721 -15.43284 -3.14563
y -0.12079 0.09670 -0.02409
z 3.77933 -3.57675 0.20258
μ [Debye] 8.01235

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -728.5099351 Eh
Final Single Point Energy -728.5266831
Nuclear Repulsion 1133.66266815 Eh
Zero point vibrational energy 0.30329487 Eh
Dispersion correction -0.014857719 Eh
Total enthalpy -728.20535039 Eh
Final Gibbs free energy -728.26621637 Eh

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