GENERAL INFO

Title: E105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200248
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C6H10O2
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 1.514090
C1 C5 1.507152
C1 H6 1.102900
C1 H17 1.096824
C2 C3 1.523208
C2 H7 1.100855
C2 H16 1.097506
C3 C9 1.512064
C3 O4 1.454673
C3 H18 1.105167
O4 C5 1.350496
C5 O8 1.203076
C9 C12 1.513821
C9 H11 1.102412
C9 H10 1.101591
C12 H14 1.099755
C12 H15 1.099361
C12 H13 1.098373

Solvation input

CPCM Dielectric -0.01205757Eh

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 -385.13929921 Eh
Nuclear Repulsion 392.98366839 Eh
Electronic Energy -778.12296760 Eh
One Electron Energy -1301.30302450 Eh
Two Electron Energy 523.18005689 Eh
Potential Energy -769.05486781 Eh
Kinetic Energy 383.91556860 Eh
Virial Ratio 2.00318750

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.47856 -8.12115 1.35741
y 4.96234 -3.07550 1.88685
z 1.76807 -1.88661 -0.11854
μ [Debye] 5.91580

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -385.13929921 Eh
CPCM Dielectric -0.01205757 Eh
Nuclear Repulsion 392.98366839 Eh

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