GENERAL INFO

Title: E006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200346
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C10H12O3
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 C4 1.503138
C1 O11 1.395797
C1 H3 1.109921
C1 H2 1.106827
C4 O6 1.334498
C4 O5 1.208577
O6 C7 1.424897
C7 H8 1.098193
C7 H9 1.097985
C7 H10 1.093958
O11 C12 1.406660
C12 C15 1.506812
C12 H13 1.107482
C12 H14 1.102450
C15 C16 1.400028
C15 C17 1.399996
C16 C18 1.394628
C16 H21 1.093666
C17 C19 1.394072
C17 H22 1.094458
C18 C20 1.395092
C18 H23 1.093144
C19 C20 1.395682
C19 H24 1.093060
C20 H25 1.092760

Solvation input

CPCM Dielectric -0.01280028Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000
O 2.2940

Total SCF energy

Value Units
Total Energy -613.98028599 Eh
Nuclear Repulsion 766.84142653 Eh
Electronic Energy -1380.82171253 Eh
One Electron Energy -2355.93308571 Eh
Two Electron Energy 975.11137318 Eh
Potential Energy -1226.02010933 Eh
Kinetic Energy 612.03982333 Eh
Virial Ratio 2.00317048

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.63586 -0.97730 0.65855
y 1.35444 -1.32965 0.02478
z 0.73327 -0.35187 0.38140
μ [Debye] 1.93540

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -613.98028599 Eh
Final Single Point Energy -613.98028599
CPCM Dielectric -0.01280028 Eh
Nuclear Repulsion 766.84142653 Eh

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