GENERAL INFO

Title: BH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304673
Program: Orca 5.0.1 - RELEASE
Author: Alvarado-Huayhuaz, Jesus
Formula: C7H6NO2
Calculation type: Geometry optimization Minimum
Method: DFT ( B3LYP )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.393426
C1 C5 1.387932
C1 H7 1.085484
C2 C3 1.394647
C2 H8 1.084096
C3 C4 1.388909
C3 H9 1.085186
C4 C6 1.406911
C4 H12 1.083550
C5 C6 1.405480
C5 H10 1.082310
C6 C11 1.501913
C11 N14 1.346594
C11 O13 1.247079
N14 O15 1.312551
N14 H16 1.016192

Total SCF energy

Value Units
Total Energy -475.45388645 Eh
Nuclear Repulsion 473.14097882 Eh
Electronic Energy -948.59486527 Eh
One Electron Energy -1596.82631622 Eh
Two Electron Energy 648.23145095 Eh
Potential Energy -948.91091035 Eh
Kinetic Energy 473.45702390 Eh
Virial Ratio 2.00421762

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 4.30642 -2.34510 1.96132
y -7.19682 3.93059 -3.26623
z 1.80859 -0.99488 0.81370
μ [Debye] 9.90229

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -475.45388645 Eh
Final Single Point Energy -475.464065
Nuclear Repulsion 473.14097882 Eh
Zero point vibrational energy 0.11718196 Eh
Total enthalpy -475.33771126 Eh
Final Gibbs free energy -475.37991836 Eh

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