GENERAL INFO

Title: C_30_P_1_30_O_P_1_30_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487060
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8N2O
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 H10 1.005359
N1 C2 1.371546
N1 H11 1.005749
C2 N3 1.389848
C2 O9 1.208542
N3 C8 1.395648
N3 C4 1.398453
C4 H12 1.078649
C4 C5 1.328141
C5 C6 1.499508
C5 H13 1.081453
C6 C7 1.498135
C6 H14 1.097799
C6 H15 1.095408
C7 H16 1.081596
C7 C8 1.329274
C8 H17 1.080148

Total SCF energy

Value Units
Total Energy -417.29111761 Eh
Nuclear Repulsion 437.41999019 Eh
Electronic Energy -854.71110780 Eh
One Electron Energy -1433.19222568 Eh
Two Electron Energy 578.48111789 Eh
Potential Energy -831.52745709 Eh
Kinetic Energy 414.23633948 Eh
Virial Ratio 2.00737448

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.82935 4.60352 -0.22583
y 3.52455 -2.17774 1.34681
z 1.14834 -1.03954 0.10880
μ [Debye] 3.48211

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -417.29111761 Eh
Dispersion correction -0.00945986 Eh
Final Single Point Energy -417.26844911 Eh
Nuclear Repulsion 437.41999019 Eh
Zero point vibrational energy 0.1433616 Eh
Total enthalpy -417.11639566 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00811461 Eh
Rotational entropy 0.01361916 Eh
Translational entropy 0.01917753 Eh
Final entropy 0.0409113 Eh
Final Gibbs free energy -417.15730696 Eh

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