GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/IDPP_TS_H_freq reaction-14-idpptsh-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472701 |
| 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 | 1.216968 |
| C1 | C9 | 1.498263 |
| C1 | N3 | 1.359042 |
| N3 | O4 | 1.377916 |
| N3 | Pd20 | 1.975999 |
| O4 | C5 | 1.421955 |
| C5 | H8 | 1.098240 |
| C5 | H6 | 1.101931 |
| C5 | H7 | 1.099085 |
| C9 | C14 | 1.409245 |
| C9 | C10 | 1.388865 |
| C10 | H15 | 1.092603 |
| C10 | C11 | 1.395091 |
| C11 | C12 | 1.397691 |
| C11 | H16 | 1.092876 |
| C12 | H17 | 1.092572 |
| C12 | C13 | 1.392728 |
| C13 | H18 | 1.091875 |
| C13 | C14 | 1.404337 |
| C14 | H19 | 1.288496 |
| C14 | Pd20 | 2.074049 |
| H19 | Pd20 | 1.932212 |
| Pd20 | O28 | 2.115057 |
| Pd20 | O21 | 2.027420 |
| O21 | C22 | 1.274214 |
| C22 | C23 | 1.509787 |
| C22 | O27 | 1.241930 |
| C23 | H26 | 1.096405 |
| C23 | H24 | 1.100767 |
| C23 | H25 | 1.098142 |
| O28 | C29 | 1.231611 |
| C29 | O30 | 1.295185 |
| C29 | C31 | 1.495055 |
| O30 | H35 | 1.015614 |
| C31 | H34 | 1.100821 |
| C31 | H32 | 1.094857 |
| C31 | H33 | 1.098476 |
| O36 | H37 | 1.022186 |
| O36 | C38 | 1.404835 |
| C38 | H41 | 1.105104 |
| C38 | H40 | 1.102589 |
| C38 | H39 | 1.099647 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1214.01826012 | Eh |
| Nuclear Repulsion | 2240.33838611 | Eh |
| Electronic Energy | -3454.35664623 | Eh |
| One Electron Energy | -6169.40589849 | Eh |
| Two Electron Energy | 2715.04925227 | Eh |
| Potential Energy | -2338.76940767 | Eh |
| Kinetic Energy | 1124.75114755 | Eh |
| Virial Ratio | 2.07936610 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.32259 | 30.72891 | 0.40632 |
| y | -4.94363 | 5.83406 | 0.89043 |
| z | 20.01607 | -20.02193 | -0.00587 |
| μ [Debye] | 2.48785 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1214.01826012 | Eh |
| Dispersion correction | -0.04713518 | Eh |
| Final Single Point Energy | -1214.06539529 | Eh |
| Nuclear Repulsion | 2240.33838611 | Eh |
| Zero point vibrational energy | 0.31470493 | Eh |
| Total enthalpy | -1213.72408953 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04320808 | Eh |
| Rotational entropy | 0.01646781 | Eh |
| Translational entropy | 0.0208616 | Eh |
| Final entropy | 0.08053749 | Eh |
| Final Gibbs free energy | -1213.80462701 | Eh |
Report data
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