GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/GSM_EV_ES_freq reaction-14-gsm-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472641 |
| 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 | 1.217069 |
| C1 | C9 | 1.498215 |
| C1 | N3 | 1.359061 |
| N3 | O4 | 1.378163 |
| N3 | Pd20 | 1.978307 |
| O4 | C5 | 1.423930 |
| C5 | H8 | 1.098203 |
| C5 | H6 | 1.101864 |
| C5 | H7 | 1.099123 |
| C9 | C14 | 1.410093 |
| C9 | C10 | 1.388520 |
| C10 | H15 | 1.092478 |
| C10 | C11 | 1.394917 |
| C11 | C12 | 1.398300 |
| C11 | H16 | 1.092953 |
| C12 | H17 | 1.092526 |
| C12 | C13 | 1.391862 |
| C13 | H18 | 1.091643 |
| C13 | C14 | 1.405060 |
| C14 | H19 | 1.264902 |
| C14 | Pd20 | 2.086310 |
| H19 | Pd20 | 1.930178 |
| Pd20 | O28 | 2.112570 |
| Pd20 | O21 | 2.029161 |
| O21 | C22 | 1.273715 |
| C22 | C23 | 1.509248 |
| C22 | O27 | 1.243216 |
| C23 | H26 | 1.096619 |
| C23 | H24 | 1.101021 |
| C23 | H25 | 1.097666 |
| O28 | C29 | 1.231377 |
| C29 | O30 | 1.294626 |
| C29 | C31 | 1.493901 |
| O30 | H35 | 1.016206 |
| C31 | H33 | 1.099555 |
| C31 | H32 | 1.094608 |
| C31 | H34 | 1.100021 |
| O36 | H37 | 1.020012 |
| O36 | C38 | 1.402988 |
| C38 | H40 | 1.103091 |
| C38 | H41 | 1.105630 |
| C38 | H39 | 1.099319 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1214.01732241 | Eh |
| Nuclear Repulsion | 2245.35438862 | Eh |
| Electronic Energy | -3459.37171102 | Eh |
| One Electron Energy | -6179.40927873 | Eh |
| Two Electron Energy | 2720.03756771 | Eh |
| Potential Energy | -2338.79511113 | Eh |
| Kinetic Energy | 1124.77778873 | Eh |
| Virial Ratio | 2.07933970 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.52212 | 29.95922 | 0.43710 |
| y | -4.45465 | 5.33835 | 0.88370 |
| z | 27.34968 | -27.21268 | 0.13700 |
| μ [Debye] | 2.53002 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1214.01732241 | Eh |
| Dispersion correction | -0.04734566 | Eh |
| Final Single Point Energy | -1214.06466807 | Eh |
| Nuclear Repulsion | 2245.35438862 | Eh |
| Zero point vibrational energy | 0.31549051 | Eh |
| Total enthalpy | -1213.72275625 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0421814 | Eh |
| Rotational entropy | 0.01645909 | Eh |
| Translational entropy | 0.0208616 | Eh |
| Final entropy | 0.07950209 | Eh |
| Final Gibbs free energy | -1213.80225833 | Eh |
Report data
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