GENERAL INFO

Title: Benzaldehyde_SP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320179
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C7H6O
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 C2 1.398582
C1 C3 1.395351
C1 H11 1.092783
C2 C6 1.389004
C2 H4 1.092447
C3 C7 1.392248
C3 H5 1.092270
C6 C10 1.403322
C6 H8 1.092905
C7 C10 1.400976
C7 H9 1.094506
C10 C12 1.473787
C12 O13 1.210371
C12 H14 1.123778

Solvation input

CPCM Dielectric -0.00541191Eh

Parameters:
Epsilon 2.2706
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 -345.58478635 Eh
Nuclear Repulsion 320.83922350 Eh
Electronic Energy -666.42400985 Eh
One Electron Energy -1102.23468962 Eh
Two Electron Energy 435.81067976 Eh
Potential Energy -690.02680291 Eh
Kinetic Energy 344.44201656 Eh
Virial Ratio 2.00331774

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.29266 -2.92504 1.36761
y -1.04417 0.44735 -0.59682
z -0.00027 -0.00012 -0.00039
μ [Debye] 3.79279

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -345.58478635 Eh
Final Single Point Energy -345.58478635
CPCM Dielectric -0.00541191 Eh
Nuclear Repulsion 320.8392235 Eh

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