GENERAL INFO

Title: E059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200294
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 C11 1.495873
C1 C2 1.398766
C1 N3 1.337821
C2 C4 1.391336
C2 H7 1.091031
N3 C5 1.330258
C4 C6 1.392038
C4 H8 1.092318
C5 C6 1.397066
C5 H9 1.096293
C6 H10 1.091814
C11 O13 1.333486
C11 O12 1.211989
O13 C14 1.423297
C14 H16 1.098345
C14 H15 1.098345
C14 H17 1.093967

Solvation input

CPCM Dielectric -0.01209424Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -476.19721801 Eh
Nuclear Repulsion 494.32615930 Eh
Electronic Energy -970.52337730 Eh
One Electron Energy -1626.74185667 Eh
Two Electron Energy 656.21847937 Eh
Potential Energy -950.91032773 Eh
Kinetic Energy 474.71310972 Eh
Virial Ratio 2.00312633

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.98140 -1.97944 -0.99804
y -0.47569 0.42582 -0.04987
z -0.00058 0.00065 0.00007
μ [Debye] 2.53997

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -476.19721801 Eh
CPCM Dielectric -0.01209424 Eh
Nuclear Repulsion 494.3261593 Eh

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