GENERAL INFO

Title: C_20_P_1_20_O_P_1_20_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486928
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H12N2O
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 1.006742
N1 C2 1.446850
N1 C4 1.373335
C2 H11 1.088750
C2 H10 1.091848
C2 C3 1.521992
C3 H12 1.088828
C3 H14 1.090697
C3 H13 1.091417
C4 O8 1.213833
C4 N5 1.373447
N5 C6 1.446677
N5 H15 1.006719
C6 H17 1.088753
C6 H16 1.091869
C6 C7 1.521730
C7 H18 1.090665
C7 H20 1.088914
C7 H19 1.091394

Total SCF energy

Value Units
Total Energy -381.72096325 Eh
Nuclear Repulsion 396.00868025 Eh
Electronic Energy -777.72964350 Eh
One Electron Energy -1303.07889630 Eh
Two Electron Energy 525.34925280 Eh
Potential Energy -760.58557823 Eh
Kinetic Energy 378.86461498 Eh
Virial Ratio 2.00753923

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.13636 -0.01917 -0.15553
y 0.13918 0.02733 0.16652
z -1.23494 -0.16488 -1.39982
μ [Debye] 3.60489

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -381.72096325 Eh
Dispersion correction -0.0093077 Eh
Final Single Point Energy -381.69243733 Eh
Nuclear Repulsion 396.00868025 Eh
Zero point vibrational energy 0.18277082 Eh
Total enthalpy -381.49912237 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01181406 Eh
Rotational entropy 0.01357901 Eh
Translational entropy 0.01908345 Eh
Final entropy 0.04447652 Eh
Final Gibbs free energy -381.54359889 Eh

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