GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_5_freq reaction-30-nebtsh-5-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501382 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| Formula: | C15H15N3PAg |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.268459 |
| C1 | Ag9 | 2.032313 |
| C2 | C11 | 1.451749 |
| N3 | N4 | 1.177046 |
| N4 | N5 | 1.260652 |
| N5 | Ag9 | 2.326601 |
| N5 | C6 | 1.451316 |
| C6 | H7 | 1.103592 |
| C6 | C22 | 1.507708 |
| C6 | H8 | 1.104639 |
| Ag9 | P10 | 2.384107 |
| P10 | H34 | 1.416896 |
| P10 | H33 | 1.419801 |
| P10 | H35 | 1.416805 |
| C11 | C12 | 1.406174 |
| C11 | C13 | 1.402300 |
| C12 | C14 | 1.390014 |
| C12 | H15 | 1.091656 |
| C13 | H17 | 1.088754 |
| C13 | C16 | 1.393086 |
| C14 | C18 | 1.395246 |
| C14 | H19 | 1.092405 |
| C16 | C18 | 1.393121 |
| C16 | H20 | 1.092676 |
| C18 | H21 | 1.093213 |
| C22 | C24 | 1.398366 |
| C22 | C23 | 1.400020 |
| C23 | H26 | 1.093180 |
| C23 | C25 | 1.393018 |
| C24 | H28 | 1.093860 |
| C24 | C27 | 1.395556 |
| C25 | H30 | 1.092250 |
| C25 | C29 | 1.396493 |
| C27 | H31 | 1.092528 |
| C27 | C29 | 1.393293 |
| C29 | H32 | 1.092797 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1231.39630902 | Eh |
| Nuclear Repulsion | 1689.20479885 | Eh |
| Electronic Energy | -2920.60110786 | Eh |
| One Electron Energy | -5098.19692355 | Eh |
| Two Electron Energy | 2177.59581569 | Eh |
| Potential Energy | -2363.37615363 | Eh |
| Kinetic Energy | 1131.97984462 | Eh |
| Virial Ratio | 2.08782530 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.12363 | -25.80693 | -2.68329 |
| y | -67.88254 | 68.25171 | 0.36917 |
| z | -49.75079 | 50.35471 | 0.60392 |
| μ [Debye] | 7.05370 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1231.39630902 | Eh |
| Dispersion correction | -0.0461025 | Eh |
| Final Single Point Energy | -1231.44241152 | Eh |
| Nuclear Repulsion | 1689.20479885 | Eh |
| Zero point vibrational energy | 0.26217623 | Eh |
| Total enthalpy | -1231.16005517 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02938857 | Eh |
| Rotational entropy | 0.01660443 | Eh |
| Translational entropy | 0.02074754 | Eh |
| Final entropy | 0.06674054 | Eh |
| Final Gibbs free energy | -1231.22679571 | Eh |
Report data
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