GENERAL INFO

Title: Se_15_R_1_15_R_1_15_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487843
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H10N2Se
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 2

Bond distances

Atom1 Atom2 Distance
C1 H8 1.090383
C1 H7 1.088527
C1 N2 1.481928
C1 H9 1.090206
N2 H10 1.023507
N2 Se3 1.708226
Se3 N4 1.708193
N4 C5 1.467511
N4 C6 1.482719
C5 H12 1.093604
C5 H13 1.087772
C5 H11 1.093885
C6 H15 1.091351
C6 H14 1.090415
C6 H16 1.091339

Total SCF energy

Value Units
Total Energy -2629.02475624 Eh
Nuclear Repulsion 488.97304426 Eh
Electronic Energy -3117.99780050 Eh
One Electron Energy -4591.64091608 Eh
Two Electron Energy 1473.64311558 Eh
Potential Energy -5254.57309521 Eh
Kinetic Energy 2625.54833896 Eh
Virial Ratio 2.00132407

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -5.99279 5.63700 -0.35578
y 9.32543 -8.36977 0.95566
z 5.71097 -5.14527 0.56570
μ [Debye] 2.96409

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2629.02475624 Eh
Dispersion correction -0.00738555 Eh
Final Single Point Energy -2629.00062475 Eh
Nuclear Repulsion 488.97304426 Eh
Zero point vibrational energy 0.14016101 Eh
Total enthalpy -2628.85070782 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01060923 Eh
Rotational entropy 0.01324552 Eh
Translational entropy 0.01947434 Eh
Final entropy 0.04332909 Eh
Final Gibbs free energy -2628.89403691 Eh

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