GENERAL INFO

Title: E004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200348
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C8H8O2
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 1.484371
C1 O3 1.342165
C1 O2 1.211732
O3 C4 1.422364
C4 H5 1.098343
C4 H6 1.098316
C4 H7 1.094077
C8 C9 1.402124
C8 C10 1.401458
C9 C11 1.392535
C9 H14 1.091108
C10 C12 1.391223
C10 H15 1.092177
C11 C13 1.395745
C11 H16 1.092472
C12 C13 1.396240
C12 H17 1.092440
C13 H18 1.092777

Solvation input

CPCM Dielectric -0.00879606Eh

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 -460.15122976 Eh
Nuclear Repulsion 489.50007668 Eh
Electronic Energy -949.65130644 Eh
One Electron Energy -1594.67715203 Eh
Two Electron Energy 645.02584559 Eh
Potential Energy -918.82639540 Eh
Kinetic Energy 458.67516564 Eh
Virial Ratio 2.00321810

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.78441 -1.15121 -0.36680
y -2.30108 1.37799 -0.92310
z -0.00018 0.00038 0.00020
μ [Debye] 2.52478

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -460.15122976 Eh
Final Single Point Energy -460.15122976
CPCM Dielectric -0.00879606 Eh
Nuclear Repulsion 489.50007668 Eh

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