GENERAL INFO

Title: E071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200282
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C10H13NO2
Calculation type: Single point
Method: DFT ( wB97M-V )

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 1.527061
C1 O3 1.336902
C1 O2 1.208346
O3 C4 1.423825
C4 H6 1.098790
C4 H5 1.098117
C4 H7 1.093981
C8 C10 1.518479
C8 N14 1.445204
C8 H9 1.103523
C10 H12 1.098337
C10 H11 1.097365
C10 H13 1.096770
N14 C16 1.374889
N14 H15 1.011593
C16 C18 1.412163
C16 C17 1.411015
C17 C19 1.393939
C17 H22 1.092118
C18 C20 1.389067
C18 H23 1.094015
C19 C21 1.394464
C19 H24 1.093484
C20 C21 1.398175
C20 H25 1.093560
C21 H26 1.092014

Solvation input

CPCM Dielectric -0.01560175Eh

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 -594.11896716 Eh
Nuclear Repulsion 801.96800220 Eh
Electronic Energy -1396.08696936 Eh
One Electron Energy -2397.65327707 Eh
Two Electron Energy 1001.56630772 Eh
Potential Energy -1186.29025596 Eh
Kinetic Energy 592.17128880 Eh
Virial Ratio 2.00328905

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.66030 0.38014 -0.28017
y -0.61193 0.54153 -0.07040
z 0.34497 -1.59324 -1.24827
μ [Debye] 3.25671

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -594.11896716 Eh
Final Single Point Energy -594.11896716
CPCM Dielectric -0.01560175 Eh
Nuclear Repulsion 801.9680022 Eh

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