GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-30-minim_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472434 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C15H15N3PAg |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.230732 |
| C1 | Ag9 | 2.031339 |
| C2 | C11 | 1.428451 |
| N3 | N4 | 1.132369 |
| N4 | N5 | 1.220246 |
| N5 | C6 | 1.462286 |
| C6 | H7 | 1.107312 |
| C6 | H8 | 1.102305 |
| C6 | C22 | 1.503478 |
| Ag9 | P10 | 2.371132 |
| P10 | H35 | 1.415198 |
| P10 | H33 | 1.418096 |
| P10 | H34 | 1.415652 |
| C11 | C12 | 1.407518 |
| C11 | C13 | 1.408145 |
| C12 | C14 | 1.390968 |
| C12 | H15 | 1.091892 |
| C13 | H17 | 1.092019 |
| C13 | C16 | 1.391061 |
| C14 | H19 | 1.093014 |
| C14 | C18 | 1.395097 |
| C16 | H20 | 1.092969 |
| C16 | C18 | 1.395095 |
| C18 | H21 | 1.092682 |
| C22 | C24 | 1.398783 |
| C22 | C23 | 1.400153 |
| C23 | C25 | 1.393509 |
| C23 | H26 | 1.092578 |
| C24 | H28 | 1.093022 |
| C24 | C27 | 1.394849 |
| C25 | C29 | 1.396283 |
| C25 | H30 | 1.093161 |
| C27 | C29 | 1.394008 |
| C27 | H31 | 1.092550 |
| C29 | H32 | 1.092819 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1231.41531603 | Eh |
| Nuclear Repulsion | 1652.32227329 | Eh |
| Electronic Energy | -2883.73758932 | Eh |
| One Electron Energy | -5024.22987732 | Eh |
| Two Electron Energy | 2140.49228800 | Eh |
| Potential Energy | -2363.44113887 | Eh |
| Kinetic Energy | 1132.02582284 | Eh |
| Virial Ratio | 2.08779790 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.66154 | -55.53089 | -2.86936 |
| y | -100.87634 | 101.09096 | 0.21462 |
| z | 33.40264 | -33.10984 | 0.29280 |
| μ [Debye] | 7.35147 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1231.41531603 | Eh |
| Dispersion correction | -0.0461494 | Eh |
| Final Single Point Energy | -1231.47013828 | Eh |
| Nuclear Repulsion | 1652.32227329 | Eh |
| Zero point vibrational energy | 0.26234276 | Eh |
| Total enthalpy | -1231.18486033 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03629449 | Eh |
| Rotational entropy | 0.01665612 | Eh |
| Translational entropy | 0.02074754 | Eh |
| Final entropy | 0.07369816 | Eh |
| Final Gibbs free energy | -1231.25855849 | Eh |
Report data
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