GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_freq reaction-14-nebts-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472479 |
| 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 | 1.217003 |
| C1 | C9 | 1.498306 |
| C1 | N3 | 1.359057 |
| N3 | O4 | 1.378119 |
| N3 | Pd20 | 1.976565 |
| O4 | C5 | 1.422162 |
| C5 | H8 | 1.098240 |
| C5 | H6 | 1.101917 |
| C5 | H7 | 1.099043 |
| C9 | C14 | 1.409115 |
| C9 | C10 | 1.388865 |
| C10 | H15 | 1.092597 |
| C10 | C11 | 1.395157 |
| C11 | C12 | 1.397755 |
| C11 | H16 | 1.092881 |
| C12 | H17 | 1.092565 |
| C12 | C13 | 1.392623 |
| C13 | H18 | 1.091891 |
| C13 | C14 | 1.404107 |
| C14 | H19 | 1.286232 |
| C14 | Pd20 | 2.073919 |
| H19 | Pd20 | 1.928587 |
| Pd20 | O28 | 2.113952 |
| Pd20 | O21 | 2.027895 |
| O21 | C22 | 1.275090 |
| C22 | C23 | 1.509764 |
| C22 | O27 | 1.241303 |
| C23 | H26 | 1.096436 |
| C23 | H24 | 1.100822 |
| C23 | H25 | 1.098096 |
| O28 | C29 | 1.231717 |
| C29 | O30 | 1.295094 |
| C29 | C31 | 1.495026 |
| O30 | H35 | 1.015915 |
| C31 | H33 | 1.099068 |
| C31 | H32 | 1.094723 |
| C31 | H34 | 1.100352 |
| O36 | H37 | 1.021176 |
| O36 | C38 | 1.404760 |
| C38 | H41 | 1.104764 |
| C38 | H40 | 1.102794 |
| C38 | H39 | 1.099825 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1214.01827147 | Eh |
| Nuclear Repulsion | 2240.65885813 | Eh |
| Electronic Energy | -3454.67712960 | Eh |
| One Electron Energy | -6170.04196547 | Eh |
| Two Electron Energy | 2715.36483587 | Eh |
| Potential Energy | -2338.76901045 | Eh |
| Kinetic Energy | 1124.75073898 | Eh |
| Virial Ratio | 2.07936650 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.42673 | 29.82170 | 0.39497 |
| y | -4.72126 | 5.63417 | 0.91291 |
| z | 21.01251 | -21.04355 | -0.03104 |
| μ [Debye] | 2.52952 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1214.01827147 | Eh |
| Dispersion correction | -0.04710893 | Eh |
| Final Single Point Energy | -1214.06538039 | Eh |
| Nuclear Repulsion | 2240.65885813 | Eh |
| Zero point vibrational energy | 0.31469904 | Eh |
| Total enthalpy | -1213.72500313 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04041289 | Eh |
| Rotational entropy | 0.01646664 | Eh |
| Translational entropy | 0.0208616 | Eh |
| Final entropy | 0.07774113 | Eh |
| Final Gibbs free energy | -1213.80274426 | Eh |
Report data
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