GENERAL INFO

Title: E064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200289
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C6H8O4
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 1.512824
C1 C15 1.511384
C1 O6 1.441320
C1 H7 1.099589
C2 O3 1.337109
C2 O9 1.203437
O3 C4 1.441299
C4 C5 1.512828
C4 C11 1.511395
C4 H8 1.099596
C5 O6 1.337114
C5 O10 1.203440
C11 H12 1.098618
C11 H13 1.096888
C11 H14 1.096785
C15 H18 1.098628
C15 H16 1.096889
C15 H17 1.096785

Solvation input

CPCM Dielectric -0.01460036Eh

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 -534.42442809 Eh
Nuclear Repulsion 569.76314031 Eh
Electronic Energy -1104.18756840 Eh
One Electron Energy -1858.35157004 Eh
Two Electron Energy 754.16400164 Eh
Potential Energy -1067.27548326 Eh
Kinetic Energy 532.85105517 Eh
Virial Ratio 2.00295274

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00224 0.00162 -0.00062
y -0.00048 0.00045 -0.00003
z 7.92529 -6.91834 1.00696
μ [Debye] 2.55948

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -534.42442809 Eh
CPCM Dielectric -0.01460036 Eh
Nuclear Repulsion 569.76314031 Eh

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