GENERAL INFO

Title: E103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200250
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C9H18O2
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 1.436147
O1 C2 1.344744
C2 C4 1.492546
C2 O3 1.209867
C4 H5 1.098615
C4 H6 1.097343
C4 H7 1.094066
C8 C11 1.510665
C8 H10 1.100581
C8 H9 1.099636
C11 C14 1.522463
C11 H13 1.102523
C11 H12 1.101893
C14 C17 1.523971
C14 H16 1.103485
C14 H15 1.102940
C17 C20 1.519337
C17 H19 1.105293
C17 H18 1.103729
C20 C23 1.519167
C20 H22 1.106374
C20 H21 1.105334
C23 C26 1.513746
C23 H25 1.104672
C23 H24 1.104633
C26 H28 1.101089
C26 H27 1.101000
C26 H29 1.099536

Solvation input

CPCM Dielectric -0.00703943Eh

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 -504.24300335 Eh
Nuclear Repulsion 645.39453537 Eh
Electronic Energy -1149.63753872 Eh
One Electron Energy -1963.42181522 Eh
Two Electron Energy 813.78427650 Eh
Potential Energy -1006.78788612 Eh
Kinetic Energy 502.54488276 Eh
Virial Ratio 2.00337904

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.60082 -12.11483 -0.51401
y -0.90493 0.14868 -0.75626
z 1.11633 -1.17995 -0.06362
μ [Debye] 2.32984

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.24300335 Eh
CPCM Dielectric -0.00703943 Eh
Nuclear Repulsion 645.39453537 Eh

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