GENERAL INFO

Title: Mexacarbate_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285245
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C12H19N2O2
Calculation type: Geometry optimization Minimum
Method: ( 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 1.461041
C1 H18 1.088407
C1 H19 1.086202
C1 H17 1.085675
N2 C3 1.302871
N2 H20 1.007747
C3 O4 1.296656
C3 O5 1.293173
O4 H35 0.972710
O5 C6 1.430436
C6 C7 1.377328
C6 C16 1.376893
C7 C8 1.389708
C7 H21 1.083074
C8 C9 1.501932
C8 C10 1.412563
C9 H23 1.090520
C9 H24 1.089392
C9 H22 1.088243
C10 C14 1.413553
C10 N11 1.390004
N11 C12 1.445824
N11 C13 1.444560
C12 H27 1.095003
C12 H26 1.094019
C12 H25 1.087850
C13 H30 1.095448
C13 H29 1.093688
C13 H28 1.088232
C14 C15 1.501438
C14 C16 1.388671
C15 H33 1.090485
C15 H31 1.089489
C15 H32 1.088360
C16 H34 1.082927

Total SCF energy

Value Units
Total Energy -728.50988700 Eh
Nuclear Repulsion 1137.27429106 Eh
Electronic Energy -1865.78417806 Eh
One Electron Energy -3229.21740488 Eh
Two Electron Energy 1363.43322682 Eh
Potential Energy -1453.21652961 Eh
Kinetic Energy 724.70664261 Eh
Virial Ratio 2.00524798
Dispersion correction -0.014996681 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 13.10031 -16.16473 -3.06442
y 0.22286 -0.27804 -0.05518
z -1.31469 1.69543 0.38074
μ [Debye] 7.85028

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -728.509887 Eh
Nuclear Repulsion 1137.27429106 Eh
Zero point vibrational energy 0.30324983 Eh
Dispersion correction -0.014996681 Eh

Report data Creative Commons License
This HTML file Creative Commons License