GENERAL INFO

Title: E083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200270
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C7H7NO2
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 1.483361
C1 O3 1.340235
C1 O2 1.210775
O3 C4 1.423844
C4 H6 1.098126
C4 H5 1.098107
C4 H7 1.093858
C8 C10 1.401463
C8 C9 1.399072
C9 C11 1.390049
C9 H14 1.091426
C10 N12 1.330244
C10 H15 1.095952
C11 C13 1.394906
C11 H16 1.091487
N12 C13 1.335995
C13 H17 1.096158

Solvation input

CPCM Dielectric -0.01181105Eh

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 -476.19867062 Eh
Nuclear Repulsion 493.15085737 Eh
Electronic Energy -969.34952799 Eh
One Electron Energy -1623.94828120 Eh
Two Electron Energy 654.59875321 Eh
Potential Energy -950.91418032 Eh
Kinetic Energy 474.71550970 Eh
Virial Ratio 2.00312432

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.69793 -3.28335 0.41458
y 3.95234 -2.07516 1.87718
z 0.00014 -0.00005 0.00010
μ [Debye] 4.88639

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -476.19867062 Eh
CPCM Dielectric -0.01181105 Eh
Nuclear Repulsion 493.15085737 Eh

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