GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-23-nebtsh-ccnv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492561 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C14H26NPPt |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.391452 |
| C1 | H16 | 1.092825 |
| C1 | C6 | 1.392677 |
| C2 | H14 | 1.094594 |
| C2 | C3 | 1.402263 |
| C3 | C7 | 1.506188 |
| C3 | C4 | 1.409485 |
| C4 | C5 | 1.416013 |
| C4 | Pt10 | 2.111219 |
| C5 | C6 | 1.396932 |
| C5 | C12 | 1.509206 |
| C6 | H15 | 1.094107 |
| C7 | H19 | 1.099475 |
| C7 | H20 | 1.100810 |
| C7 | C8 | 1.531359 |
| C8 | N9 | 1.459261 |
| C8 | H24 | 1.100761 |
| C8 | H21 | 1.111020 |
| N9 | C25 | 1.450581 |
| N9 | C26 | 1.448576 |
| Pt10 | P13 | 2.343464 |
| Pt10 | H30 | 1.561898 |
| Pt10 | H43 | 1.638468 |
| Pt10 | C11 | 2.099643 |
| C11 | H27 | 1.099151 |
| C11 | H28 | 1.101551 |
| C11 | H29 | 1.100701 |
| C12 | H17 | 1.104214 |
| C12 | H18 | 1.102354 |
| C12 | P13 | 1.845448 |
| P13 | C23 | 1.829699 |
| P13 | C22 | 1.827447 |
| C22 | H41 | 1.099443 |
| C22 | H40 | 1.100824 |
| C22 | H42 | 1.099750 |
| C23 | H37 | 1.100988 |
| C23 | H38 | 1.099154 |
| C23 | H39 | 1.099554 |
| C25 | H33 | 1.110996 |
| C25 | H31 | 1.098677 |
| C25 | H32 | 1.097222 |
| C26 | H35 | 1.111508 |
| C26 | H36 | 1.097516 |
| C26 | H34 | 1.099543 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1063.18732219 | Eh |
| Nuclear Repulsion | 1698.68163569 | Eh |
| Electronic Energy | -2761.86895787 | Eh |
| One Electron Energy | -4873.77187052 | Eh |
| Two Electron Energy | 2111.90291265 | Eh |
| Potential Energy | -2039.30810943 | Eh |
| Kinetic Energy | 976.12078725 | Eh |
| Virial Ratio | 2.08919648 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.82961 | 6.07961 | -0.75000 |
| y | 114.50517 | -115.24102 | -0.73586 |
| z | 97.44361 | -96.01977 | 1.42384 |
| μ [Debye] | 4.49784 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1063.18732219 | Eh |
| Dispersion correction | -0.05957281 | Eh |
| Final Single Point Energy | -1063.25165166 | Eh |
| Nuclear Repulsion | 1698.68163569 | Eh |
| Zero point vibrational energy | 0.36855102 | Eh |
| Total enthalpy | -1062.8560391 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03055862 | Eh |
| Rotational entropy | 0.01595584 | Eh |
| Translational entropy | 0.02095156 | Eh |
| Final entropy | 0.06746603 | Eh |
| Final Gibbs free energy | -1062.92350513 | Eh |
Report data
This HTML file
