GENERAL INFO

Title: E068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200285
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C5H10O3
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 C8 1.501356
C1 O3 1.342248
C1 O2 1.208799
O3 C4 1.423396
C4 H5 1.098401
C4 H6 1.098327
C4 H7 1.094259
C8 C11 1.514542
C8 H9 1.101573
C8 H10 1.099305
C11 C13 1.512363
C11 O17 1.420886
C11 H12 1.108707
C13 H15 1.100149
C13 H16 1.099813
C13 H14 1.099303
O17 H18 0.965028

Solvation input

CPCM Dielectric -0.01034120Eh

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 -422.25839940 Eh
Nuclear Repulsion 398.10422597 Eh
Electronic Energy -820.36262537 Eh
One Electron Energy -1364.80801354 Eh
Two Electron Energy 544.44538817 Eh
Potential Energy -843.23390633 Eh
Kinetic Energy 420.97550693 Eh
Virial Ratio 2.00304743

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.46522 -3.97413 0.49110
y -2.12369 1.62083 -0.50286
z -0.62995 0.48423 -0.14572
μ [Debye] 1.82458

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -422.2583994 Eh
CPCM Dielectric -0.0103412 Eh
Nuclear Repulsion 398.10422597 Eh

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