GENERAL INFO

Title: Se_15_P_1_15_O_P_1_15_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487840
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H10N2OSe
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 H10 1.092618
C1 H8 1.087762
C1 N2 1.456009
C1 H9 1.089815
N2 H11 1.014373
N2 Se3 1.831134
Se3 O7 1.610892
Se3 N4 1.855672
N4 C5 1.447707
N4 C6 1.447920
C5 H14 1.089730
C5 H12 1.091922
C5 H13 1.098686
C6 H15 1.098780
C6 H17 1.092354
C6 H16 1.087428

Total SCF energy

Value Units
Total Energy -2704.80557194 Eh
Nuclear Repulsion 630.38868570 Eh
Electronic Energy -3335.19425765 Eh
One Electron Energy -5010.62738802 Eh
Two Electron Energy 1675.43313037 Eh
Potential Energy -5405.63629954 Eh
Kinetic Energy 2700.83072760 Eh
Virial Ratio 2.00147171

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.72557 6.81605 0.09048
y -4.73621 3.59840 -1.13780
z 15.43428 -15.20529 0.22899
μ [Debye] 2.95901

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2704.80557194 Eh
Dispersion correction -0.00881036 Eh
Final Single Point Energy -2704.77721731 Eh
Nuclear Repulsion 630.3886857 Eh
Zero point vibrational energy 0.14501062 Eh
Total enthalpy -2704.62168043 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01168225 Eh
Rotational entropy 0.01353386 Eh
Translational entropy 0.01961512 Eh
Final entropy 0.04483123 Eh
Final Gibbs free energy -2704.66651166 Eh

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