GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/QCI_HEV_freq reaction-14-qci-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472731 |
| 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 | 1.217144 |
| C1 | C9 | 1.497902 |
| C1 | N3 | 1.359071 |
| N3 | O4 | 1.378059 |
| N3 | Pd20 | 1.977274 |
| O4 | C5 | 1.422120 |
| C5 | H8 | 1.098447 |
| C5 | H6 | 1.101883 |
| C5 | H7 | 1.098999 |
| C9 | C14 | 1.409134 |
| C9 | C10 | 1.388776 |
| C10 | H15 | 1.092716 |
| C10 | C11 | 1.394999 |
| C11 | C12 | 1.397745 |
| C11 | H16 | 1.092822 |
| C12 | H17 | 1.092795 |
| C12 | C13 | 1.392963 |
| C13 | H18 | 1.091717 |
| C13 | C14 | 1.404582 |
| C14 | H19 | 1.288257 |
| C14 | Pd20 | 2.074850 |
| H19 | Pd20 | 1.928889 |
| Pd20 | O28 | 2.115613 |
| Pd20 | O21 | 2.027768 |
| O21 | C22 | 1.273774 |
| C22 | C23 | 1.510443 |
| C22 | O27 | 1.242153 |
| C23 | H26 | 1.096411 |
| C23 | H24 | 1.100773 |
| C23 | H25 | 1.098210 |
| O28 | C29 | 1.231402 |
| C29 | O30 | 1.295334 |
| C29 | C31 | 1.494990 |
| O30 | H35 | 1.015404 |
| C31 | H33 | 1.100003 |
| C31 | H32 | 1.094717 |
| C31 | H34 | 1.099425 |
| O36 | H37 | 1.021122 |
| O36 | C38 | 1.404909 |
| C38 | H40 | 1.102339 |
| C38 | H41 | 1.105119 |
| C38 | H39 | 1.099539 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1214.01818168 | Eh |
| Nuclear Repulsion | 2239.66832050 | Eh |
| Electronic Energy | -3453.68650218 | Eh |
| One Electron Energy | -6168.06378280 | Eh |
| Two Electron Energy | 2714.37728061 | Eh |
| Potential Energy | -2338.76402967 | Eh |
| Kinetic Energy | 1124.74584798 | Eh |
| Virial Ratio | 2.07937112 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.03464 | 31.46821 | 0.43357 |
| y | -5.12121 | 5.98520 | 0.86399 |
| z | 20.58614 | -20.50418 | 0.08196 |
| μ [Debye] | 2.46592 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1214.01818168 | Eh |
| Dispersion correction | -0.04717692 | Eh |
| Final Single Point Energy | -1214.0653586 | Eh |
| Nuclear Repulsion | 2239.6683205 | Eh |
| Zero point vibrational energy | 0.31478752 | Eh |
| Total enthalpy | -1213.72400212 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04248069 | Eh |
| Rotational entropy | 0.0164697 | Eh |
| Translational entropy | 0.0208616 | Eh |
| Final entropy | 0.07981199 | Eh |
| Final Gibbs free energy | -1213.80381411 | Eh |
Report data
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