GENERAL INFO

Title: /housane_references REF20_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479110
Program: Orca 6.1.0 - RELEASE
Author: Hölter, Niklas
Formula: C5H8N2
Calculation type: Geometry optimization Minimum
Method: DFT ( M062X )

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 N6 1.490517
C1 H8 1.084340
C1 C7 1.524927
C1 C2 1.549923
C2 H10 1.088488
C2 H9 1.088480
C2 C3 1.546562
C3 C4 1.549890
C3 H12 1.088495
C3 H11 1.088501
C4 H13 1.084350
C4 C7 1.525006
C4 N5 1.490482
N5 N6 1.235522
C7 H15 1.089312
C7 H14 1.088110

Solvation input

CPCM Dielectric -0.01260176862399Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
C 2.0400
N 1.8600
H 1.3200

Total SCF energy

Value Units
Total Energy -304.78181687276299 Eh
Nuclear Repulsion 316.91899599871743 Eh
Electronic Energy -621.68822104824721 Eh
One Electron Energy -1038.71255602441420 Eh
Two Electron Energy 417.02433497616704 Eh
Potential Energy -608.20806577883877 Eh
Kinetic Energy 303.42624890607584 Eh
Virial Ratio 2.00446753691078

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 2.458711413 -2.053161834 0.405549579
y 2.701070620 -2.034495432 0.666575188
z 4.765529705 -3.037743427 1.727786278
μ [Debye] 4.818727726

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -304.78181687 Eh
Dispersion correction -0.00014828 Eh
Final Single Point Energy -304.7833147 Eh
CPCM Dielectric -0.01260177 Eh
Nuclear Repulsion 316.918996 Eh
Zero point vibrational energy 0.13055667 Eh
Total enthalpy -304.6468812 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00293694 Eh
Rotational entropy 0.01249524 Eh
Translational entropy 0.01881539 Eh
Final entropy 0.03424757 Eh
Final Gibbs free energy -304.68112877 Eh

Report data Creative Commons License
This HTML file Creative Commons License