GENERAL INFO

Title: C_23_P_1_23_O_P_1_23_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486964
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8N2O
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
N1 H12 1.005434
N1 H11 1.005326
N1 C2 1.377593
C2 O10 1.208718
C2 N3 1.375403
N3 C4 1.396433
N3 H13 1.006155
C4 C5 1.396463
C4 C9 1.394884
C5 C6 1.382912
C5 H14 1.084809
C6 C7 1.386296
C6 H15 1.082086
C7 C8 1.385683
C7 H16 1.081395
C8 H17 1.082240
C8 C9 1.386888
C9 H18 1.077169

Total SCF energy

Value Units
Total Energy -455.34606119 Eh
Nuclear Repulsion 490.57003652 Eh
Electronic Energy -945.91609772 Eh
One Electron Energy -1590.38383298 Eh
Two Electron Energy 644.46773527 Eh
Potential Energy -907.35422162 Eh
Kinetic Energy 452.00816042 Eh
Virial Ratio 2.00738460

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.62186 2.18457 0.56271
y 2.55802 -1.30029 1.25773
z -1.24071 0.44715 -0.79357
μ [Debye] 4.04160

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -455.34606119 Eh
Dispersion correction -0.01026806 Eh
Final Single Point Energy -455.32418227 Eh
Nuclear Repulsion 490.57003652 Eh
Zero point vibrational energy 0.14942915 Eh
Total enthalpy -455.16523701 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00957105 Eh
Rotational entropy 0.01400301 Eh
Translational entropy 0.01930833 Eh
Final entropy 0.04288239 Eh
Final Gibbs free energy -455.2081194 Eh

Report data Creative Commons License
This HTML file Creative Commons License