Title: acetone+1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315297
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C3H6O
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 1.510133
C1 H5 1.092632
C1 H6 1.091114
C1 H7 1.087343
C2 C3 1.509950
C2 O4 1.203049
C3 H9 1.092647
C3 H8 1.091278
C3 H10 1.087324

Total SCF energy

Value Units
Total Energy -192.55149893 Eh
Nuclear Repulsion 119.81332663 Eh
Electronic Energy -312.36482556 Eh
One Electron Energy -505.82721562 Eh
Two Electron Energy 193.46239006 Eh
Potential Energy -385.08680524 Eh
Kinetic Energy 192.53530632 Eh
Virial Ratio 2.00008410
MP2 Energy -192.9517924 Eh
Dispersion correction -0.003471230 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

-1

Dipole moment

NUC ELEC TOTAL
x -0.60249 0.49205 -0.11043
y 3.86856 -3.17002 0.69855
z -3.31708 2.73517 -0.58191
μ [Debye] 2.32792

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -192.55149893 Eh
Final Single Point Energy -192.95526364
Nuclear Repulsion 119.81332663 Eh
<S^2> 0.762 (expected value: 0.75)
MP2 Energy -192.9517924 Eh
Dispersion correction -0.003471230 Eh

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