GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/ts_optimisation reaction-30-ts-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472342 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C15H15N3PAg |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.268365 |
| C1 | Ag9 | 2.032429 |
| C2 | C11 | 1.451777 |
| N3 | N4 | 1.176180 |
| N4 | N5 | 1.260334 |
| N5 | Ag9 | 2.328166 |
| N5 | C6 | 1.451900 |
| C6 | H8 | 1.103847 |
| C6 | C22 | 1.507790 |
| C6 | H7 | 1.104891 |
| Ag9 | P10 | 2.383601 |
| P10 | H35 | 1.417438 |
| P10 | H33 | 1.419183 |
| P10 | H34 | 1.417206 |
| C11 | C12 | 1.407255 |
| C11 | C13 | 1.402140 |
| C12 | C14 | 1.389670 |
| C12 | H15 | 1.091793 |
| C13 | C16 | 1.392714 |
| C13 | H17 | 1.089139 |
| C14 | C18 | 1.395600 |
| C14 | H19 | 1.092857 |
| C16 | C18 | 1.393299 |
| C16 | H20 | 1.092938 |
| C18 | H21 | 1.092697 |
| C22 | C24 | 1.400834 |
| C22 | C23 | 1.397999 |
| C23 | C25 | 1.395477 |
| C23 | H26 | 1.093998 |
| C24 | H28 | 1.092765 |
| C24 | C27 | 1.392153 |
| C25 | H30 | 1.092712 |
| C25 | C29 | 1.393722 |
| C27 | C29 | 1.396765 |
| C27 | H31 | 1.092708 |
| C29 | H32 | 1.092580 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1231.39521382 | Eh |
| Nuclear Repulsion | 1682.21627209 | Eh |
| Electronic Energy | -2913.61148590 | Eh |
| One Electron Energy | -5084.39589257 | Eh |
| Two Electron Energy | 2170.78440667 | Eh |
| Potential Energy | -2363.45849018 | Eh |
| Kinetic Energy | 1132.06327636 | Eh |
| Virial Ratio | 2.08774416 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.29782 | -34.04827 | -2.75046 |
| y | -80.01645 | 80.38004 | 0.36359 |
| z | 16.22124 | -16.37610 | -0.15486 |
| μ [Debye] | 7.06291 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1231.39521382 | Eh |
| Dispersion correction | -0.04607188 | Eh |
| Final Single Point Energy | -1231.44244355 | Eh |
| Nuclear Repulsion | 1682.21627209 | Eh |
| Zero point vibrational energy | 0.26219078 | Eh |
| Total enthalpy | -1231.16098935 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03163016 | Eh |
| Rotational entropy | 0.01660563 | Eh |
| Translational entropy | 0.02074754 | Eh |
| Final entropy | 0.06898333 | Eh |
| Final Gibbs free energy | -1231.22346729 | Eh |
Report data
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