GENERAL INFO

Title: E026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200326
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C8H14O2
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 C21 1.493585
C1 O3 1.343674
C1 O2 1.209747
O3 C5 1.444886
C4 C9 1.521785
C4 C5 1.514251
C4 H11 1.104288
C4 H10 1.100780
C5 C6 1.518045
C5 H12 1.104300
C6 C7 1.522158
C6 H14 1.104558
C6 H13 1.100232
C7 C8 1.521690
C7 H16 1.104794
C7 H15 1.100786
C8 C9 1.522010
C8 H18 1.105033
C8 H17 1.101145
C9 H20 1.104871
C9 H19 1.100744
C21 H23 1.098442
C21 H22 1.097594
C21 H24 1.094086

Solvation input

CPCM Dielectric -0.00697897Eh

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 -463.75702841 Eh
Nuclear Repulsion 563.63578800 Eh
Electronic Energy -1027.39281641 Eh
One Electron Energy -1746.72555772 Eh
Two Electron Energy 719.33274132 Eh
Potential Energy -925.99732551 Eh
Kinetic Energy 462.24029711 Eh
Virial Ratio 2.00328126

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.71881 -7.31192 0.40689
y 1.27497 -0.64630 0.62868
z -2.27646 1.65171 -0.62476
μ [Debye] 2.47889

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -463.75702841 Eh
Final Single Point Energy -463.75702841
CPCM Dielectric -0.00697897 Eh
Nuclear Repulsion 563.635788 Eh

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