GENERAL INFO

Title: E099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200254
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C3H4O3
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 C5 1.515531
C1 O2 1.430220
C1 H6 1.100428
C1 H9 1.095772
O2 C3 1.345113
C3 O4 1.345530
C3 O8 1.194505
O4 C5 1.429872
C5 H7 1.100532
C5 H10 1.095826

Solvation input

CPCM Dielectric -0.01420973Eh

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 -342.45617614 Eh
Nuclear Repulsion 247.16442723 Eh
Electronic Energy -589.62060337 Eh
One Electron Energy -956.90445942 Eh
Two Electron Energy 367.28385605 Eh
Potential Energy -683.95932101 Eh
Kinetic Energy 341.50314487 Eh
Virial Ratio 2.00279070

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.84092 4.18694 -2.65398
y 0.00061 -0.00187 -0.00126
z -0.00355 0.00293 -0.00061
μ [Debye] 6.74589

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -342.45617614 Eh
Final Single Point Energy -342.45617614
CPCM Dielectric -0.01420973 Eh
Nuclear Repulsion 247.16442723 Eh

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