GENERAL INFO

Title: C_29_P_1_29_O_P_1_29_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487036
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C9H8N2O
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C2 1.197473
C2 N8 1.393095
C2 N3 1.392633
N3 C4 1.380240
N3 C7 1.385216
C4 C5 1.356771
C4 H13 1.075892
C5 H14 1.077335
C5 C6 1.426441
C6 C7 1.357333
C6 H15 1.077557
C7 H16 1.075960
N8 C9 1.380038
N8 C12 1.384831
C9 C10 1.357106
C9 H17 1.075972
C10 C11 1.426042
C10 H18 1.077349
C11 C12 1.357408
C11 H19 1.077486
C12 H20 1.076017

Total SCF energy

Value Units
Total Energy -531.34615861 Eh
Nuclear Repulsion 657.71637645 Eh
Electronic Energy -1189.06253506 Eh
One Electron Energy -2024.13491761 Eh
Two Electron Energy 835.07238255 Eh
Potential Energy -1058.80360676 Eh
Kinetic Energy 527.45744814 Eh
Virial Ratio 2.00737256

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.55425 -0.45248 0.10177
y 2.78974 -2.24953 0.54021
z 3.18102 -2.55938 0.62164
μ [Debye] 2.10926

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -531.34615861 Eh
Dispersion correction -0.01254636 Eh
Final Single Point Energy -531.32344748 Eh
Nuclear Repulsion 657.71637645 Eh
Zero point vibrational energy 0.16122146 Eh
Total enthalpy -531.15232519 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01037864 Eh
Rotational entropy 0.01439762 Eh
Translational entropy 0.01953845 Eh
Final entropy 0.04431472 Eh
Final Gibbs free energy -531.1966399 Eh

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