GENERAL INFO

Title: C_19_P_1_19_O_P_1_19_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486904
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
N1 H7 1.005563
N1 H8 1.005815
N1 C2 1.380083
C2 N3 1.370528
C2 O6 1.211457
N3 H9 1.006579
N3 C4 1.446619
C4 H11 1.091692
C4 H10 1.088824
C4 C5 1.521611
C5 H12 1.090702
C5 H14 1.091306
C5 H13 1.088910

Total SCF energy

Value Units
Total Energy -303.26091292 Eh
Nuclear Repulsion 248.48862534 Eh
Electronic Energy -551.74953826 Eh
One Electron Energy -904.47195762 Eh
Two Electron Energy 352.72241936 Eh
Potential Energy -604.34479278 Eh
Kinetic Energy 301.08387986 Eh
Virial Ratio 2.00723065

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.01527 5.22602 0.21076
y 0.94345 -1.26933 -0.32587
z 3.08829 -1.67912 1.40917
μ [Debye] 3.71518

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -303.26091292 Eh
Dispersion correction -0.00583521 Eh
Final Single Point Energy -303.24040569 Eh
Nuclear Repulsion 248.48862534 Eh
Zero point vibrational energy 0.12445582 Eh
Total enthalpy -303.10811165 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00680439 Eh
Rotational entropy 0.01266307 Eh
Translational entropy 0.01869196 Eh
Final entropy 0.03815943 Eh
Final Gibbs free energy -303.14627108 Eh

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