GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/DNEB_HEV_freq reaction-14-dneb-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472671 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C13H19NO7Pd |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O2 | 1.217116 |
| C1 | C9 | 1.497869 |
| C1 | N3 | 1.358884 |
| N3 | O4 | 1.377667 |
| N3 | Pd20 | 1.976093 |
| O4 | C5 | 1.421623 |
| C5 | H8 | 1.098198 |
| C5 | H6 | 1.101857 |
| C5 | H7 | 1.099014 |
| C9 | C14 | 1.409520 |
| C9 | C10 | 1.388873 |
| C10 | H15 | 1.092507 |
| C10 | C11 | 1.394992 |
| C11 | C12 | 1.397613 |
| C11 | H16 | 1.092958 |
| C12 | H17 | 1.092341 |
| C12 | C13 | 1.393153 |
| C13 | H18 | 1.091924 |
| C13 | C14 | 1.404201 |
| C14 | H19 | 1.289184 |
| C14 | Pd20 | 2.075343 |
| H19 | Pd20 | 1.935174 |
| Pd20 | O28 | 2.117316 |
| Pd20 | O21 | 2.028223 |
| O21 | C22 | 1.273700 |
| C22 | C23 | 1.510052 |
| C22 | O27 | 1.242242 |
| C23 | H26 | 1.096102 |
| C23 | H24 | 1.099976 |
| C23 | H25 | 1.099303 |
| O28 | C29 | 1.231675 |
| C29 | O30 | 1.295441 |
| C29 | C31 | 1.495025 |
| O30 | H35 | 1.015341 |
| C31 | H33 | 1.100190 |
| C31 | H32 | 1.094728 |
| C31 | H34 | 1.098841 |
| O36 | H37 | 1.022213 |
| O36 | C38 | 1.404807 |
| C38 | H41 | 1.105101 |
| C38 | H40 | 1.102352 |
| C38 | H39 | 1.099677 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1214.01817481 | Eh |
| Nuclear Repulsion | 2239.97666955 | Eh |
| Electronic Energy | -3453.99484436 | Eh |
| One Electron Energy | -6168.67144794 | Eh |
| Two Electron Energy | 2714.67660359 | Eh |
| Potential Energy | -2338.76858507 | Eh |
| Kinetic Energy | 1124.75041027 | Eh |
| Virial Ratio | 2.07936673 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.11501 | 31.51537 | 0.40037 |
| y | -5.13223 | 5.99973 | 0.86750 |
| z | 20.02872 | -19.97045 | 0.05828 |
| μ [Debye] | 2.43302 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1214.01817481 | Eh |
| Dispersion correction | -0.04718481 | Eh |
| Final Single Point Energy | -1214.06535962 | Eh |
| Nuclear Repulsion | 2239.97666955 | Eh |
| Zero point vibrational energy | 0.314669 | Eh |
| Total enthalpy | -1213.72404218 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04338998 | Eh |
| Rotational entropy | 0.01646908 | Eh |
| Translational entropy | 0.0208616 | Eh |
| Final entropy | 0.08072066 | Eh |
| Final Gibbs free energy | -1213.80476284 | Eh |
Report data
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