GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/I_EIP_TS_H reaction-30-ieip |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472777 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C15H15N3PAg |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | Ag9 | 2.033871 |
| C1 | C2 | 1.268581 |
| C2 | C11 | 1.451884 |
| N3 | N4 | 1.176767 |
| N4 | N5 | 1.261165 |
| N5 | Ag9 | 2.340002 |
| N5 | C6 | 1.454018 |
| C6 | H7 | 1.104429 |
| C6 | H8 | 1.105109 |
| C6 | C22 | 1.505915 |
| Ag9 | P10 | 2.385426 |
| P10 | H33 | 1.418985 |
| P10 | H34 | 1.417058 |
| P10 | H35 | 1.417191 |
| C11 | C13 | 1.407095 |
| C11 | C12 | 1.401981 |
| C12 | C14 | 1.392716 |
| C12 | H15 | 1.089219 |
| C13 | H17 | 1.091806 |
| C13 | C16 | 1.389628 |
| C14 | H19 | 1.092927 |
| C14 | C18 | 1.393324 |
| C16 | C18 | 1.395613 |
| C16 | H20 | 1.092852 |
| C18 | H21 | 1.092687 |
| C22 | C24 | 1.397367 |
| C22 | C23 | 1.400553 |
| C23 | H26 | 1.092940 |
| C23 | C25 | 1.393548 |
| C24 | C27 | 1.395605 |
| C24 | H28 | 1.093763 |
| C25 | C29 | 1.396020 |
| C25 | H30 | 1.092918 |
| C27 | C29 | 1.393931 |
| C27 | H31 | 1.092746 |
| C29 | H32 | 1.092510 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1231.37446049 | Eh |
| Nuclear Repulsion | 1714.24082476 | Eh |
| Electronic Energy | -2945.61528525 | Eh |
| One Electron Energy | -5148.80672951 | Eh |
| Two Electron Energy | 2203.19144426 | Eh |
| Potential Energy | -2363.36221557 | Eh |
| Kinetic Energy | 1131.98775508 | Eh |
| Virial Ratio | 2.08779839 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.90544 | -31.56641 | -2.66097 |
| y | -26.72356 | 26.50960 | -0.21395 |
| z | -73.41421 | 74.02141 | 0.60720 |
| μ [Debye] | 6.95879 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1231.37446049 | Eh |
| Dispersion correction | -0.0459242 | Eh |
| Final Single Point Energy | -1231.4420011 | Eh |
| Nuclear Repulsion | 1714.24082476 | Eh |
| Zero point vibrational energy | 0.26150548 | Eh |
| Total enthalpy | -1231.14095391 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02862238 | Eh |
| Rotational entropy | 0.01654901 | Eh |
| Translational entropy | 0.02074754 | Eh |
| Final entropy | 0.06591893 | Eh |
| Final Gibbs free energy | -1231.20687284 | Eh |
Report data
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