GENERAL INFO

Title: E106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200247
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C10H12O2
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
O1 C8 1.431604
O1 C2 1.345698
C2 C4 1.492144
C2 O3 1.208468
C4 H6 1.098022
C4 H5 1.098014
C4 H7 1.093936
C8 C11 1.505182
C8 H10 1.102377
C8 H9 1.102307
C11 C14 1.503336
C11 H12 1.103046
C11 H13 1.102956
C14 C15 1.404042
C14 C16 1.401047
C15 C17 1.391737
C15 H20 1.094367
C16 C18 1.396889
C16 H21 1.093068
C17 C19 1.396783
C17 H22 1.093141
C18 C19 1.392778
C18 H23 1.093064
C19 H24 1.092724

Solvation input

CPCM Dielectric -0.01163484Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
O 2.2940
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -538.76760728 Eh
Nuclear Repulsion 642.84587001 Eh
Electronic Energy -1181.61347728 Eh
One Electron Energy -2004.89900344 Eh
Two Electron Energy 823.28552615 Eh
Potential Energy -1075.76805414 Eh
Kinetic Energy 537.00044687 Eh
Virial Ratio 2.00329080

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.83721 -0.92972 -0.09251
y -2.84808 1.82589 -1.02219
z 0.01424 -0.00896 0.00527
μ [Debye] 2.60886

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -538.76760728 Eh
CPCM Dielectric -0.01163484 Eh
Nuclear Repulsion 642.84587001 Eh

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