GENERAL INFO

Title: C_15_P_1_15_O_P_1_15_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486856
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H10N2O
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 1.093028
C1 N2 1.442653
C1 H10 1.088613
C1 H8 1.087115
N2 H11 1.004228
N2 C3 1.372935
C3 O7 1.215701
C3 N4 1.372832
N4 C6 1.438600
N4 C5 1.441413
C5 H12 1.094211
C5 H14 1.084875
C5 H13 1.092575
C6 H15 1.090463
C6 H16 1.089478
C6 H17 1.097247

Total SCF energy

Value Units
Total Energy -342.47574956 Eh
Nuclear Repulsion 328.31459103 Eh
Electronic Energy -670.79034060 Eh
One Electron Energy -1115.60773671 Eh
Two Electron Energy 444.81739611 Eh
Potential Energy -682.42735266 Eh
Kinetic Energy 339.95160309 Eh
Virial Ratio 2.00742502

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.86038 1.45436 -0.40602
y -4.39781 2.88341 -1.51440
z 0.23854 -0.17829 0.06025
μ [Debye] 3.98818

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -342.47574956 Eh
Dispersion correction -0.00774372 Eh
Final Single Point Energy -342.44901673 Eh
Nuclear Repulsion 328.31459103 Eh
Zero point vibrational energy 0.15253075 Eh
Total enthalpy -342.286654 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01082123 Eh
Rotational entropy 0.01310478 Eh
Translational entropy 0.01890119 Eh
Final entropy 0.0428272 Eh
Final Gibbs free energy -342.32948121 Eh

Report data Creative Commons License
This HTML file Creative Commons License