GENERAL INFO

Title: E021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200331
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 C7 1.500355
C1 O3 1.342202
C1 O2 1.209832
O3 C4 1.437054
C4 C10 1.498320
C4 H6 1.101594
C4 H5 1.101593
C7 C14 1.514271
C7 H8 1.103303
C7 H9 1.103302
C10 H12 1.098685
C10 H11 1.098685
C10 H13 1.097692
C14 C17 1.512942
C14 H16 1.102163
C14 H15 1.102161
C17 H19 1.100825
C17 H18 1.100823
C17 H20 1.098915

Solvation input

CPCM Dielectric -0.00706551Eh

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 -386.32690774 Eh
Nuclear Repulsion 383.04914968 Eh
Electronic Energy -769.37605742 Eh
One Electron Energy -1283.04632989 Eh
Two Electron Energy 513.67027247 Eh
Potential Energy -771.39649602 Eh
Kinetic Energy 385.06958828 Eh
Virial Ratio 2.00326517

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.80436 3.09525 0.29089
y -4.06630 3.20895 -0.85735
z -0.00001 -0.00020 -0.00021
μ [Debye] 2.30124

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -386.32690774 Eh
Final Single Point Energy -386.32690774
CPCM Dielectric -0.00706551 Eh
Nuclear Repulsion 383.04914968 Eh

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