GENERAL INFO

Title: E028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200324
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C11H14O2
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 C4 1.501266
C1 O3 1.340659
C1 O2 1.209694
O3 C7 1.437681
C4 C14 1.511069
C4 H5 1.102498
C4 H6 1.102490
C7 C10 1.498184
C7 H8 1.101479
C7 H9 1.101473
C10 H12 1.098650
C10 H13 1.098649
C10 H11 1.097641
C14 C17 1.504187
C14 H16 1.102936
C14 H15 1.102931
C17 C19 1.404654
C17 C18 1.400733
C18 C20 1.397157
C18 H23 1.092834
C19 C21 1.391758
C19 H24 1.094506
C20 C22 1.392685
C20 H25 1.093187
C21 C22 1.396983
C21 H26 1.093209
C22 H27 1.092770

Solvation input

CPCM Dielectric -0.01181176Eh

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 -578.07454351 Eh
Nuclear Repulsion 731.33442545 Eh
Electronic Energy -1309.40896896 Eh
One Electron Energy -2233.79376220 Eh
Two Electron Energy 924.38479324 Eh
Potential Energy -1154.23480156 Eh
Kinetic Energy 576.16025805 Eh
Virial Ratio 2.00332249

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.05109 6.66945 -0.38164
y 3.41370 -2.60081 0.81289
z 0.00282 -0.00181 0.00101
μ [Debye] 2.28259

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -578.07454351 Eh
CPCM Dielectric -0.01181176 Eh
Nuclear Repulsion 731.33442545 Eh

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