GENERAL INFO

Title: E048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200305
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C9H10O2
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 C8 1.480992
C1 O3 1.343893
C1 O2 1.212373
O3 C4 1.421532
C4 H6 1.098454
C4 H5 1.098450
C4 H7 1.094206
C8 C9 1.402610
C8 C10 1.400727
C9 C11 1.387822
C9 H14 1.092431
C10 C12 1.391777
C10 H15 1.091290
C11 C13 1.405143
C11 H16 1.093860
C12 C13 1.401984
C12 H17 1.093602
C13 C18 1.493183
C18 H21 1.100356
C18 H19 1.100354
C18 H20 1.097061

Solvation input

CPCM Dielectric -0.00919659Eh

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 -499.46097648 Eh
Nuclear Repulsion 573.22303241 Eh
Electronic Energy -1072.68400889 Eh
One Electron Energy -1814.02583685 Eh
Two Electron Energy 741.34182796 Eh
Potential Energy -997.29569774 Eh
Kinetic Energy 497.83472127 Eh
Virial Ratio 2.00326666

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.23010 -4.51653 0.71357
y -2.74646 1.83803 -0.90843
z 0.00065 -0.00047 0.00018
μ [Debye] 2.93621

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -499.46097648 Eh
Final Single Point Energy -499.46097648
CPCM Dielectric -0.00919659 Eh
Nuclear Repulsion 573.22303241 Eh

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