GENERAL INFO

Title: C_12_P_1_12_O_P_1_12_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486820
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH4N2O
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 C2 1.376637
N1 H5 1.005421
N1 H6 1.005181
C2 N3 1.376790
C2 O4 1.209039
N3 H7 1.005408
N3 H8 1.005171

Total SCF energy

Value Units
Total Energy -224.80075835 Eh
Nuclear Repulsion 124.29957320 Eh
Electronic Energy -349.10033155 Eh
One Electron Energy -552.54760190 Eh
Two Electron Energy 203.44727035 Eh
Potential Energy -448.10448083 Eh
Kinetic Energy 223.30372249 Eh
Virial Ratio 2.00670403

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.35977 -0.19136 0.16841
y 2.29511 -1.21159 1.08352
z 2.19923 -1.16006 1.03918
μ [Debye] 3.83994

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -224.80075835 Eh
Dispersion correction -0.00248726 Eh
Final Single Point Energy -224.78837052 Eh
Nuclear Repulsion 124.2995732 Eh
Zero point vibrational energy 0.06595696 Eh
Total enthalpy -224.71714973 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00206677 Eh
Rotational entropy 0.01127105 Eh
Translational entropy 0.0181491 Eh
Final entropy 0.03148692 Eh
Final Gibbs free energy -224.74863665 Eh

Report data Creative Commons License
This HTML file Creative Commons License