GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/DHS_TS_H reaction-30-dhs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472534 |
| 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 | C2 | 1.268349 |
| C1 | Ag9 | 2.031980 |
| C2 | C11 | 1.451799 |
| N3 | N4 | 1.176094 |
| N4 | N5 | 1.260375 |
| N5 | Ag9 | 2.328504 |
| N5 | C6 | 1.452079 |
| C6 | H7 | 1.103852 |
| C6 | H8 | 1.104873 |
| C6 | C22 | 1.507679 |
| Ag9 | P10 | 2.382750 |
| P10 | H34 | 1.417364 |
| P10 | H33 | 1.419219 |
| P10 | H35 | 1.417283 |
| C11 | C13 | 1.402164 |
| C11 | C12 | 1.407328 |
| C12 | C14 | 1.389622 |
| C12 | H15 | 1.091794 |
| C13 | C16 | 1.392727 |
| C13 | H17 | 1.089131 |
| C14 | H19 | 1.092885 |
| C14 | C18 | 1.395603 |
| C16 | C18 | 1.393331 |
| C16 | H20 | 1.092941 |
| C18 | H21 | 1.092685 |
| C22 | C24 | 1.398027 |
| C22 | C23 | 1.400826 |
| C23 | H26 | 1.092772 |
| C23 | C25 | 1.392140 |
| C24 | H28 | 1.093982 |
| C24 | C27 | 1.395515 |
| C25 | C29 | 1.396850 |
| C25 | H30 | 1.092700 |
| C27 | H31 | 1.092715 |
| C27 | C29 | 1.393670 |
| C29 | H32 | 1.092577 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1231.37344519 | Eh |
| Nuclear Repulsion | 1720.24081062 | Eh |
| Electronic Energy | -2951.61425582 | Eh |
| One Electron Energy | -5160.64526179 | Eh |
| Two Electron Energy | 2209.03100598 | Eh |
| Potential Energy | -2363.51863888 | Eh |
| Kinetic Energy | 1132.14519368 | Eh |
| Virial Ratio | 2.08764622 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.56148 | -25.21495 | -2.65348 |
| y | 7.69297 | -8.22346 | -0.53049 |
| z | -83.48805 | 84.12298 | 0.63494 |
| μ [Debye] | 7.06487 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1231.37344519 | Eh |
| Dispersion correction | -0.04606684 | Eh |
| Final Single Point Energy | -1231.44243435 | Eh |
| Nuclear Repulsion | 1720.24081062 | Eh |
| Zero point vibrational energy | 0.26223236 | Eh |
| Total enthalpy | -1231.13952812 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02906127 | Eh |
| Rotational entropy | 0.01657025 | Eh |
| Translational entropy | 0.02074754 | Eh |
| Final entropy | 0.06637907 | Eh |
| Final Gibbs free energy | -1231.20590719 | Eh |
Report data
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