GENERAL INFO

Title: E062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200291
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C4H4O4
Calculation type: Single point
Method: RKS

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 1.504134
C1 O6 1.428645
C1 H8 1.104224
C1 H7 1.094147
C2 O3 1.345085
C2 O11 1.200507
O3 C4 1.428645
C4 C5 1.504133
C4 H9 1.104223
C4 H10 1.094147
C5 O6 1.345083
C5 O12 1.200508

Solvation input

CPCM Dielectric -0.01683961Eh

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 -455.80393829 Eh
Nuclear Repulsion 380.78776941 Eh
Electronic Energy -836.59170770 Eh
One Electron Energy -1376.86254923 Eh
Two Electron Energy 540.27084153 Eh
Potential Energy -910.34086587 Eh
Kinetic Energy 454.53692758 Eh
Virial Ratio 2.00278748

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00003 -0.00016 -0.00013
y -0.00003 0.00015 0.00012
z -2.88720 1.59514 -1.29206
μ [Debye] 3.28415

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -455.80393829 Eh
CPCM Dielectric -0.01683961 Eh
Nuclear Repulsion 380.78776941 Eh

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