GENERAL INFO

Title: acetone
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315298
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 1
Charge 0

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 -192.63159710 Eh
Nuclear Repulsion 119.81332663 Eh
Electronic Energy -312.44492373 Eh
One Electron Energy -498.00993647 Eh
Two Electron Energy 185.56501273 Eh
Potential Energy -384.74846201 Eh
Kinetic Energy 192.11686491 Eh
Virial Ratio 2.00267927
MP2 Energy -193.02120271 Eh
Dispersion correction -0.003471230 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.60249 0.45262 -0.14987
y 3.86856 -2.90292 0.96564
z -3.31708 2.48953 -0.82755
μ [Debye] 3.25485

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -192.6315971 Eh
Final Single Point Energy -193.02467394
Nuclear Repulsion 119.81332663 Eh
MP2 Energy -193.02120271 Eh
Dispersion correction -0.003471230 Eh

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