GENERAL INFO

Title: ester_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337441
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C4H8O4
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 O6 1.387795
C1 H3 1.106948
C1 H2 1.106385
C1 C4 1.502004
C4 O5 1.211285
C4 O8 1.329951
O6 H7 0.970923
O8 C9 1.442838
C9 H11 1.100439
C9 H10 1.100344
C9 C12 1.501524
C12 H13 1.107400
C12 H14 1.099674
C12 O15 1.402669
O15 H16 0.966157

Solvation input

CPCM Dielectric -0.01050272Eh

Parameters:
Epsilon 7.4257
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 -458.18685099 Eh
Nuclear Repulsion 392.72399916 Eh
Electronic Energy -850.91085015 Eh
One Electron Energy -1404.45253586 Eh
Two Electron Energy 553.54168571 Eh
Potential Energy -915.09145732 Eh
Kinetic Energy 456.90460633 Eh
Virial Ratio 2.00280637

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.27187 3.30241 -0.96946
y -0.78003 0.72895 -0.05109
z -0.28823 0.52962 0.24139
μ [Debye] 2.54273

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -458.18685099 Eh
Final Single Point Energy -458.18685099
CPCM Dielectric -0.01050272 Eh
Nuclear Repulsion 392.72399916 Eh

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