GENERAL INFO

Title: E101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200252
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C8H8O3
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 1.465897
C1 O3 1.331711
C1 O2 1.228089
O3 C4 1.425543
C4 H5 1.097786
C4 H6 1.097760
C4 H7 1.093657
C8 C9 1.420412
C8 C10 1.407017
C9 C11 1.404428
C9 O18 1.332529
C10 C12 1.385521
C10 H14 1.091294
C11 C13 1.386368
C11 H15 1.091855
C12 C13 1.401914
C12 H16 1.091481
C13 H17 1.093019
O18 H19 0.987358

Solvation input

CPCM Dielectric -0.00829269Eh

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 -535.40512689 Eh
Nuclear Repulsion 594.53547542 Eh
Electronic Energy -1129.94060231 Eh
One Electron Energy -1907.49108394 Eh
Two Electron Energy 777.55048163 Eh
Potential Energy -1069.16403170 Eh
Kinetic Energy 533.75890481 Eh
Virial Ratio 2.00308421

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.38737 -1.96904 0.41834
y -3.87643 2.66055 -1.21588
z 0.00014 -0.00029 -0.00015
μ [Debye] 3.26832

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -535.40512689 Eh
Final Single Point Energy -535.40512689
CPCM Dielectric -0.00829269 Eh
Nuclear Repulsion 594.53547542 Eh

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