GENERAL INFO

Title: /main_benchmark/freq_analysis_dbl_tss/DNEB_HEV_freq reaction-24-dneb-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472681
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: CH11N2Pt
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
H1 C3 1.099844
Pt2 N4 2.255245
Pt2 H10 1.526749
Pt2 C3 2.064410
Pt2 N6 2.195231
Pt2 H5 1.542573
C3 H7 1.104142
C3 H8 1.096398
N4 H12 1.022983
N4 H11 1.022507
N4 H13 1.022787
N6 H15 1.023266
N6 H14 1.022153
N6 H9 1.022641

Total SCF energy

Value Units
Total Energy -273.07128525 Eh
Nuclear Repulsion 216.37700464 Eh
Electronic Energy -489.44828989 Eh
One Electron Energy -835.96792503 Eh
Two Electron Energy 346.51963514 Eh
Potential Energy -465.33473808 Eh
Kinetic Energy 192.26345283 Eh
Virial Ratio 2.42029742

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.50900 -0.83962 -1.34862
y 25.56264 -23.79390 1.76875
z 8.28956 -7.90011 0.38945
μ [Debye] 5.73957

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -273.07128525 Eh
Dispersion correction -0.01047196 Eh
Final Single Point Energy -273.08175721 Eh
Nuclear Repulsion 216.37700464 Eh
Zero point vibrational energy 0.1308597 Eh
Total enthalpy -272.94168506 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00961718 Eh
Rotational entropy 0.01270186 Eh
Translational entropy 0.02014728 Eh
Final entropy 0.04246632 Eh
Final Gibbs free energy -272.98415138 Eh

Report data Creative Commons License
This HTML file Creative Commons License