GENERAL INFO

Title: E100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200253
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C6H12O2
Calculation type: Single point
Method: RKS

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C6 1.437162
O1 C2 1.341948
C2 C4 1.512979
C2 O3 1.209857
C4 C17 1.524839
C4 C13 1.515009
C4 H5 1.105238
C6 C9 1.498180
C6 H8 1.101543
C6 H7 1.101451
C9 H10 1.098672
C9 H12 1.098655
C9 H11 1.097708
C13 H14 1.099766
C13 H15 1.098735
C13 H16 1.098157
C17 H18 1.100854
C17 H20 1.098918
C17 H19 1.097483

Solvation input

CPCM Dielectric -0.00674334Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
O 2.2940
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -386.32721999 Eh
Nuclear Repulsion 396.81869505 Eh
Electronic Energy -783.14591504 Eh
One Electron Energy -1310.58420412 Eh
Two Electron Energy 527.43828908 Eh
Potential Energy -771.38912855 Eh
Kinetic Energy 385.06190855 Eh
Virial Ratio 2.00328599

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.53287 -0.88685 -0.35398
y 4.63255 -3.78148 0.85107
z 0.16418 0.13778 0.30196
μ [Debye] 2.46542

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -386.32721999 Eh
CPCM Dielectric -0.00674334 Eh
Nuclear Repulsion 396.81869505 Eh

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