GENERAL INFO

Title: C_27_P_1_27_O_P_1_27_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487012
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6N2O
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 H9 1.004942
N1 H10 1.003942
N1 C2 1.359667
C2 N3 1.405996
C2 O8 1.203094
N3 C4 1.378848
N3 C7 1.374436
C4 H11 1.076700
C4 C5 1.360246
C5 C6 1.423698
C5 H12 1.077692
C6 C7 1.360012
C6 H13 1.077356
C7 H14 1.075786

Total SCF energy

Value Units
Total Energy -378.07772760 Eh
Nuclear Repulsion 356.60999655 Eh
Electronic Energy -734.68772415 Eh
One Electron Energy -1219.64514609 Eh
Two Electron Energy 484.95742194 Eh
Potential Energy -753.45415119 Eh
Kinetic Energy 375.37642359 Eh
Virial Ratio 2.00719625

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.70373 1.96026 0.25652
y -2.78741 1.75560 -1.03181
z 1.57385 -0.74706 0.82678
μ [Debye] 3.42342

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -378.0777276 Eh
Dispersion correction -0.00721821 Eh
Final Single Point Energy -378.05971229 Eh
Nuclear Repulsion 356.60999655 Eh
Zero point vibrational energy 0.11355724 Eh
Total enthalpy -377.9386001 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00612213 Eh
Rotational entropy 0.0131832 Eh
Translational entropy 0.01900772 Eh
Final entropy 0.03831305 Eh
Final Gibbs free energy -377.97691315 Eh

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