GENERAL INFO

Title: E063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200290
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 1.515295
C1 C15 1.501082
C1 O6 1.445655
C1 H7 1.106445
C2 O3 1.339654
C2 O9 1.202737
O3 C4 1.442714
C4 C5 1.512970
C4 C11 1.511833
C4 H8 1.098176
C5 O6 1.339583
C5 O10 1.202715
C11 H12 1.098331
C11 H13 1.097299
C11 H14 1.096945
C15 H16 1.097755
C15 H17 1.096180
C15 H18 1.095356

Solvation input

CPCM Dielectric -0.01541491Eh

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 -534.42677119 Eh
Nuclear Repulsion 567.22304030 Eh
Electronic Energy -1101.64981149 Eh
One Electron Energy -1853.30715845 Eh
Two Electron Energy 751.65734696 Eh
Potential Energy -1067.27916578 Eh
Kinetic Energy 532.85239459 Eh
Virial Ratio 2.00295462

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.86833 -1.05617 -0.18784
y 0.28085 0.01390 0.29474
z -5.83030 4.53316 -1.29715
μ [Debye] 3.41468

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -534.42677119 Eh
CPCM Dielectric -0.01541491 Eh
Nuclear Repulsion 567.2230403 Eh

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