GENERAL INFO

Title: E074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200279
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C4H8O3
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 1.517780
C1 O3 1.340756
C1 O2 1.207064
O3 C4 1.425940
C4 H6 1.097949
C4 H5 1.097786
C4 H7 1.093802
C8 C10 1.520666
C8 O14 1.403017
C8 H9 1.102170
C10 H12 1.100783
C10 H13 1.098121
C10 H11 1.097609
O14 H15 0.966675

Solvation input

CPCM Dielectric -0.00852518Eh

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 -382.94701958 Eh
Nuclear Repulsion 325.90028619 Eh
Electronic Energy -708.84730577 Eh
One Electron Energy -1168.08043597 Eh
Two Electron Energy 459.23313020 Eh
Potential Energy -764.76273724 Eh
Kinetic Energy 381.81571766 Eh
Virial Ratio 2.00296295

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.46218 -0.89730 -0.43513
y 0.14731 -0.60648 -0.45917
z -3.44435 2.62287 -0.82148
μ [Debye] 2.63540

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -382.94701958 Eh
Final Single Point Energy -382.94701958
CPCM Dielectric -0.00852518 Eh
Nuclear Repulsion 325.90028619 Eh

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