GENERAL INFO

Title: Promecarb_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285186
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C12H18NO2
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 1.462180
C1 H17 1.087781
C1 H18 1.087494
C1 H16 1.085058
N2 C3 1.302236
N2 H19 1.007511
C3 O4 1.296361
C3 O5 1.294115
O4 H33 0.972441
O5 C6 1.429232
C6 C7 1.379632
C6 C12 1.376454
C7 C8 1.389536
C7 H20 1.082191
C8 C9 1.501084
C8 C10 1.395695
C9 H22 1.091151
C9 H23 1.089510
C9 H21 1.088290
C10 C11 1.387799
C10 H24 1.084168
C11 C13 1.513074
C11 C12 1.397388
C12 H25 1.083331
C13 C15 1.530178
C13 C14 1.529454
C13 H26 1.092336
C14 H27 1.092534
C14 H28 1.090764
C14 H29 1.089736
C15 H30 1.092235
C15 H32 1.090084
C15 H31 1.089856

Total SCF energy

Value Units
Total Energy -673.17272577 Eh
Nuclear Repulsion 1006.22890247 Eh
Electronic Energy -1679.40162824 Eh
One Electron Energy -2893.16749495 Eh
Two Electron Energy 1213.76586671 Eh
Potential Energy -1342.81347724 Eh
Kinetic Energy 669.64075147 Eh
Virial Ratio 2.00527443
Dispersion correction -0.012956343 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 8.97179 -11.67469 -2.70290
y -3.25400 3.05186 -0.20214
z -1.93907 2.26356 0.32449
μ [Debye] 6.93862

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -673.17272577 Eh
Nuclear Repulsion 1006.22890247 Eh
Zero point vibrational energy 0.28680666 Eh
Dispersion correction -0.012956343 Eh

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