GENERAL INFO

Title: E084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200269
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C8H9NO2
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 1.470362
C1 O3 1.349957
C1 O2 1.214881
O3 C4 1.418906
C4 H6 1.098907
C4 H5 1.098901
C4 H7 1.094639
C8 C10 1.405907
C8 C9 1.405445
C9 C11 1.383144
C9 H14 1.092752
C10 C12 1.384607
C10 H15 1.091669
C11 C13 1.413686
C11 H16 1.093280
C12 C13 1.413398
C12 H17 1.093297
C13 N18 1.363027
N18 H19 1.012374
N18 H20 1.012342

Solvation input

CPCM Dielectric -0.01642836Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
O 2.2940
H 1.2000
N 1.8900

Total SCF energy

Value Units
Total Energy -515.52428543 Eh
Nuclear Repulsion 576.15747640 Eh
Electronic Energy -1091.68176183 Eh
One Electron Energy -1842.85167497 Eh
Two Electron Energy 751.16991314 Eh
Potential Energy -1029.39882126 Eh
Kinetic Energy 513.87453583 Eh
Virial Ratio 2.00321041

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.88189 -0.78339 -1.66528
y -2.46985 1.44861 -1.02124
z 0.38168 -0.04843 0.33326
μ [Debye] 5.03710

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -515.52428543 Eh
CPCM Dielectric -0.01642836 Eh
Nuclear Repulsion 576.1574764 Eh

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