GENERAL INFO

Title: Me-3-oxobutanoate+1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315276
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C5H8O3
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 2
Charge -1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.506064
C1 H11 1.092548
C1 H10 1.090885
C1 H9 1.087234
C2 C3 1.521157
C2 O8 1.200686
C3 C4 1.507375
C3 H12 1.093466
C3 H13 1.092643
C4 O5 1.329857
C4 O7 1.197244
O5 C6 1.420826
C6 H16 1.090259
C6 H14 1.090008
C6 H15 1.086571

Total SCF energy

Value Units
Total Energy -419.91034283 Eh
Nuclear Repulsion 379.22742240 Eh
Electronic Energy -799.13776523 Eh
One Electron Energy -1336.98030214 Eh
Two Electron Energy 537.84253690 Eh
Potential Energy -839.27488732 Eh
Kinetic Energy 419.36454448 Eh
Virial Ratio 2.00130149
MP2 Energy -420.71817722 Eh
Dispersion correction -0.007475279 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -2.76566 4.49337 1.72771
y -1.71409 2.03643 0.32234
z -3.32719 1.83020 -1.49700
μ [Debye] 5.86813

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -419.91034283 Eh
Final Single Point Energy -420.7256525
Nuclear Repulsion 379.2274224 Eh
<S^2> 0.762 (expected value: 0.75)
MP2 Energy -420.71817722 Eh
Dispersion correction -0.007475279 Eh

Report data Creative Commons License
This HTML file Creative Commons License