GENERAL INFO
| Title: | /main_benchmark/unassigned_rxns_analysis/GSM_EV_ES/reaction_30 reaction-30-gsm-reoptTS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472906 |
| 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 | 1.268238 |
| C1 | Ag9 | 2.032540 |
| C2 | C11 | 1.451827 |
| N3 | N4 | 1.175934 |
| N4 | N5 | 1.260277 |
| N5 | Ag9 | 2.328171 |
| N5 | C6 | 1.452008 |
| C6 | H8 | 1.103850 |
| C6 | H7 | 1.104860 |
| C6 | C22 | 1.507790 |
| Ag9 | P10 | 2.383716 |
| P10 | H34 | 1.417255 |
| P10 | H33 | 1.419225 |
| P10 | H35 | 1.417375 |
| C11 | C13 | 1.407497 |
| C11 | C12 | 1.402114 |
| C12 | C14 | 1.392784 |
| C12 | H15 | 1.088987 |
| C13 | C16 | 1.389507 |
| C13 | H17 | 1.091802 |
| C14 | C18 | 1.393213 |
| C14 | H19 | 1.092938 |
| C16 | C18 | 1.395649 |
| C16 | H20 | 1.092859 |
| C18 | H21 | 1.092683 |
| C22 | C24 | 1.400792 |
| C22 | C23 | 1.398068 |
| C23 | H26 | 1.093993 |
| C23 | C25 | 1.395473 |
| C24 | H28 | 1.092764 |
| C24 | C27 | 1.392193 |
| C25 | C29 | 1.393710 |
| C25 | H30 | 1.092717 |
| C27 | C29 | 1.396803 |
| C27 | H31 | 1.092703 |
| C29 | H32 | 1.092581 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1231.38278248 | Eh |
| Nuclear Repulsion | 1688.97633759 | Eh |
| Electronic Energy | -2920.35912007 | Eh |
| One Electron Energy | -5098.35206287 | Eh |
| Two Electron Energy | 2177.99294281 | Eh |
| Potential Energy | -2363.36442167 | Eh |
| Kinetic Energy | 1131.98163919 | Eh |
| Virial Ratio | 2.08781162 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.47005 | -37.23941 | -2.76937 |
| y | -72.34628 | 72.54562 | 0.19934 |
| z | -34.09459 | 34.28229 | 0.18771 |
| μ [Debye] | 7.07349 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1231.38278248 | Eh |
| Dispersion correction | -0.04606425 | Eh |
| Final Single Point Energy | -1231.44243814 | Eh |
| Nuclear Repulsion | 1688.97633759 | Eh |
| Zero point vibrational energy | 0.26220868 | Eh |
| Total enthalpy | -1231.14869508 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03179914 | Eh |
| Rotational entropy | 0.01660521 | Eh |
| Translational entropy | 0.02074754 | Eh |
| Final entropy | 0.0691519 | Eh |
| Final Gibbs free energy | -1231.21740934 | Eh |
Report data
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