GENERAL INFO

Title: E060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200293
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C8H16O2
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 C8 1.438625
O1 C2 1.344778
C2 C4 1.493172
C2 O3 1.209528
C4 H5 1.099024
C4 H6 1.097036
C4 H7 1.094138
C8 C11 1.511358
C8 H10 1.099400
C8 H9 1.098574
C11 C14 1.520866
C11 H13 1.103268
C11 H12 1.102105
C14 C17 1.518885
C14 H16 1.105821
C14 H15 1.103295
C17 C20 1.518781
C17 H18 1.105802
C17 H19 1.103389
C20 C23 1.513612
C20 H21 1.104926
C20 H22 1.104839
C23 H24 1.101140
C23 H25 1.101005
C23 H26 1.099523

Solvation input

CPCM Dielectric -0.00685403Eh

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 -464.93754565 Eh
Nuclear Repulsion 565.49289898 Eh
Electronic Energy -1030.43044463 Eh
One Electron Energy -1751.80866445 Eh
Two Electron Energy 721.37821982 Eh
Potential Energy -928.32724692 Eh
Kinetic Energy 463.38970127 Eh
Virial Ratio 2.00334026

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.85177 -10.37839 -0.52662
y -1.13156 0.48764 -0.64392
z 2.54212 -2.05514 0.48698
μ [Debye] 2.45005

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -464.93754565 Eh
CPCM Dielectric -0.00685403 Eh
Nuclear Repulsion 565.49289898 Eh

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