Title: acetone+2e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315296
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 -2

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 -192.32272730 Eh
Nuclear Repulsion 119.81332663 Eh
Electronic Energy -312.13605394 Eh
One Electron Energy -508.26405945 Eh
Two Electron Energy 196.12800552 Eh
Potential Energy -384.81739493 Eh
Kinetic Energy 192.49466763 Eh
Virial Ratio 1.99910678
MP2 Energy -192.74273419 Eh
Dispersion correction -0.003471230 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

-2

Dipole moment

NUC ELEC TOTAL
x -0.60249 0.96974 0.36725
y 3.86856 -6.21118 -2.34262
z -3.31708 5.35063 2.03355
μ [Debye] 7.94003

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -192.3227273 Eh
Final Single Point Energy -192.74620542
Nuclear Repulsion 119.81332663 Eh
MP2 Energy -192.74273419 Eh
Dispersion correction -0.003471230 Eh

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