GENERAL INFO

Title: E030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200322
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C3H6O2
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 1.492092
C1 O3 1.345811
C1 O2 1.208410
O3 C8 1.422407
C4 H6 1.098042
C4 H5 1.098039
C4 H7 1.093963
C8 H11 1.098631
C8 H9 1.098630
C8 H10 1.094467

Solvation input

CPCM Dielectric -0.00682202Eh

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 -268.40405348 Eh
Nuclear Repulsion 181.95076177 Eh
Electronic Energy -450.35481525 Eh
One Electron Energy -725.41561897 Eh
Two Electron Energy 275.06080372 Eh
Potential Energy -535.99188477 Eh
Kinetic Energy 267.58783128 Eh
Virial Ratio 2.00305030

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.26571 0.16641 -0.09929
y -2.24127 1.33041 -0.91087
z -0.00016 0.00068 0.00052
μ [Debye] 2.32895

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -268.40405348 Eh
Final Single Point Energy -268.40405348
CPCM Dielectric -0.00682202 Eh
Nuclear Repulsion 181.95076177 Eh

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