GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-25-nebtsh-ccnv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492563 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C10H15BN6Pt |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.333863 |
| C1 | H27 | 1.087216 |
| C1 | C5 | 1.398793 |
| N2 | Pt12 | 2.071704 |
| N2 | N3 | 1.340337 |
| N3 | C4 | 1.343901 |
| N3 | B6 | 1.548325 |
| C4 | H23 | 1.087286 |
| C4 | C5 | 1.387302 |
| C5 | H25 | 1.086374 |
| B6 | H21 | 1.213929 |
| B6 | N13 | 1.529842 |
| B6 | N7 | 1.546400 |
| N7 | C11 | 1.345177 |
| N7 | N8 | 1.337462 |
| N8 | C9 | 1.332466 |
| N8 | Pt12 | 2.166488 |
| C9 | H26 | 1.088470 |
| C9 | C10 | 1.400772 |
| C10 | C11 | 1.386869 |
| C10 | H24 | 1.086523 |
| C11 | H22 | 1.087414 |
| Pt12 | C30 | 2.150495 |
| Pt12 | H32 | 1.589476 |
| Pt12 | H29 | 1.554785 |
| N13 | N14 | 1.335861 |
| N13 | C17 | 1.351182 |
| N14 | C15 | 1.326793 |
| C15 | C16 | 1.408638 |
| C15 | H18 | 1.089906 |
| C16 | C17 | 1.384721 |
| C16 | H20 | 1.087118 |
| C17 | H19 | 1.087967 |
| H28 | C30 | 1.100585 |
| C30 | H32 | 1.399491 |
| C30 | H33 | 1.099345 |
| C30 | H31 | 1.097409 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -861.46693845 | Eh |
| Nuclear Repulsion | 1552.28965946 | Eh |
| Electronic Energy | -2413.75659791 | Eh |
| One Electron Energy | -4300.54094030 | Eh |
| Two Electron Energy | 1886.78434239 | Eh |
| Potential Energy | -1636.65352533 | Eh |
| Kinetic Energy | 775.18658687 | Eh |
| Virial Ratio | 2.11130269 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 160.15063 | -160.23796 | -0.08733 |
| y | -51.63724 | 51.37168 | -0.26556 |
| z | 58.73883 | -58.22005 | 0.51878 |
| μ [Debye] | 1.49791 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -861.46693845 | Eh |
| Dispersion correction | -0.04256305 | Eh |
| Final Single Point Energy | -861.5124652 | Eh |
| Nuclear Repulsion | 1552.28965946 | Eh |
| Zero point vibrational energy | 0.2564086 | Eh |
| Total enthalpy | -861.23569665 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02437114 | Eh |
| Rotational entropy | 0.01592514 | Eh |
| Translational entropy | 0.02092105 | Eh |
| Final entropy | 0.06121732 | Eh |
| Final Gibbs free energy | -861.29691398 | Eh |
Report data
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