GENERAL INFO

Title: C_14_P_1_14_O_P_1_14_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486844
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H8N2O
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
C1 H9 1.087121
C1 H8 1.093411
C1 N2 1.442061
C1 H7 1.088496
N2 C3 1.373699
N2 H10 1.005694
C3 N4 1.373477
C3 O6 1.212171
N4 H11 1.005755
N4 C5 1.442301
C5 H13 1.088593
C5 H12 1.087007
C5 H14 1.093312

Total SCF energy

Value Units
Total Energy -303.25131807 Eh
Nuclear Repulsion 249.28114375 Eh
Electronic Energy -552.53246182 Eh
One Electron Energy -905.95197212 Eh
Two Electron Energy 353.41951030 Eh
Potential Energy -604.32579475 Eh
Kinetic Energy 301.07447667 Eh
Virial Ratio 2.00723024

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.09508 -0.02748 0.06760
y -1.15538 0.34971 -0.80567
z -1.81679 0.53683 -1.27997
μ [Debye] 3.84811

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -303.25131807 Eh
Dispersion correction -0.00561619 Eh
Final Single Point Energy -303.22929746 Eh
Nuclear Repulsion 249.28114375 Eh
Zero point vibrational energy 0.1238775 Eh
Total enthalpy -303.0970421 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00810831 Eh
Rotational entropy 0.01258844 Eh
Translational entropy 0.01869196 Eh
Final entropy 0.03938872 Eh
Final Gibbs free energy -303.13643082 Eh

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