GENERAL INFO

Title: E022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200330
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C6H12O2
Calculation type: Single point
Method: DFT ( wB97M-V )

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 C5 1.496990
C1 O3 1.338787
C1 O2 1.210862
O3 C4 1.474590
C4 C13 1.517925
C4 C17 1.517924
C4 C9 1.516489
C5 H6 1.098074
C5 H7 1.098070
C5 H8 1.094329
C9 H11 1.098769
C9 H10 1.098768
C9 H12 1.098375
C13 H15 1.099390
C13 H14 1.099220
C13 H16 1.095825
C17 H18 1.099389
C17 H19 1.099220
C17 H20 1.095823

Solvation input

CPCM Dielectric -0.00673360Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
O 2.2940
H 1.2000

Total SCF energy

Value Units
Total Energy -386.33268355 Eh
Nuclear Repulsion 411.43950720 Eh
Electronic Energy -797.77219075 Eh
One Electron Energy -1339.94794060 Eh
Two Electron Energy 542.17574984 Eh
Potential Energy -771.38767721 Eh
Kinetic Energy 385.05499366 Eh
Virial Ratio 2.00331820

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.71444 -5.22450 0.48994
y 2.09386 -1.22483 0.86902
z -0.00019 -0.00005 -0.00023
μ [Debye] 2.53575

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -386.33268355 Eh
Final Single Point Energy -386.33268355
CPCM Dielectric -0.0067336 Eh
Nuclear Repulsion 411.4395072 Eh

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