GENERAL INFO
| Title: | /main_benchmark/unassigned_rxns_analysis/IDPP_TS_H/reaction_30 reaction-30-idpptsh-irc |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472927 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C15H15N3PAg |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.268403 |
| C1 | Ag9 | 2.033183 |
| C2 | C11 | 1.451854 |
| N3 | N4 | 1.176357 |
| N4 | N5 | 1.260709 |
| N5 | Ag9 | 2.338467 |
| N5 | C6 | 1.453167 |
| C6 | H8 | 1.104331 |
| C6 | C22 | 1.506649 |
| C6 | H7 | 1.105102 |
| Ag9 | P10 | 2.385073 |
| P10 | H33 | 1.419825 |
| P10 | H35 | 1.416527 |
| P10 | H34 | 1.418190 |
| C11 | C13 | 1.407260 |
| C11 | C12 | 1.402021 |
| C12 | C14 | 1.392757 |
| C12 | H15 | 1.089100 |
| C13 | H17 | 1.091732 |
| C13 | C16 | 1.389569 |
| C14 | C18 | 1.393265 |
| C14 | H19 | 1.092887 |
| C16 | C18 | 1.395584 |
| C16 | H20 | 1.092855 |
| C18 | H21 | 1.092682 |
| C22 | C24 | 1.400142 |
| C22 | C23 | 1.397741 |
| C23 | H26 | 1.093802 |
| C23 | C25 | 1.395064 |
| C24 | H28 | 1.092791 |
| C24 | C27 | 1.393900 |
| C25 | H30 | 1.092638 |
| C25 | C29 | 1.394031 |
| C27 | C29 | 1.395292 |
| C27 | H31 | 1.092916 |
| C29 | H32 | 1.092497 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1231.39598729 | Eh |
| Nuclear Repulsion | 1686.26509235 | Eh |
| Electronic Energy | -2917.66107964 | Eh |
| One Electron Energy | -5092.33703255 | Eh |
| Two Electron Energy | 2174.67595291 | Eh |
| Potential Energy | -2363.37399646 | Eh |
| Kinetic Energy | 1131.97800917 | Eh |
| Virial Ratio | 2.08782678 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.40848 | -34.12121 | -2.71273 |
| y | -59.01425 | 59.37714 | 0.36289 |
| z | 52.10895 | -52.27447 | -0.16552 |
| μ [Debye] | 6.96934 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1231.39598729 | Eh |
| Dispersion correction | -0.04598602 | Eh |
| Final Single Point Energy | -1231.44197332 | Eh |
| Nuclear Repulsion | 1686.26509235 | Eh |
Report data
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