GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_freq reaction-13-nebtsh-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472538 |
| 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 | Pd19 | 1.891109 |
| C1 | C6 | 1.411013 |
| C1 | C2 | 1.420841 |
| C2 | C3 | 1.413755 |
| C2 | C11 | 1.506566 |
| C3 | H7 | 1.092842 |
| C3 | C4 | 1.381784 |
| C4 | H8 | 1.091760 |
| C4 | C5 | 1.408199 |
| C5 | H9 | 1.093313 |
| C5 | C6 | 1.384805 |
| C6 | H10 | 1.092548 |
| C11 | O12 | 1.211703 |
| C11 | N13 | 1.374479 |
| N13 | O14 | 1.365883 |
| N13 | H34 | 1.023260 |
| O14 | C15 | 1.411649 |
| C15 | H18 | 1.101247 |
| C15 | H17 | 1.098266 |
| C15 | H16 | 1.103916 |
| Pd19 | O26 | 2.221855 |
| Pd19 | O25 | 2.165588 |
| O20 | C21 | 1.408186 |
| O20 | H35 | 1.046792 |
| C21 | H23 | 1.103190 |
| C21 | H24 | 1.099459 |
| C21 | H22 | 1.101339 |
| O25 | C36 | 1.275984 |
| O26 | C27 | 1.227681 |
| C27 | O28 | 1.302090 |
| C27 | C29 | 1.496878 |
| O28 | H33 | 1.016511 |
| C29 | H32 | 1.094934 |
| C29 | H30 | 1.099860 |
| C29 | H31 | 1.099673 |
| C36 | C38 | 1.506732 |
| C36 | O37 | 1.241591 |
| C38 | H39 | 1.100154 |
| C38 | H41 | 1.095703 |
| C38 | H40 | 1.100023 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1213.99507162 | Eh |
| Nuclear Repulsion | 2220.47461488 | Eh |
| Electronic Energy | -3434.46968650 | Eh |
| One Electron Energy | -6130.23193283 | Eh |
| Two Electron Energy | 2695.76224633 | Eh |
| Potential Energy | -2338.97134824 | Eh |
| Kinetic Energy | 1124.97627662 | Eh |
| Virial Ratio | 2.07912949 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.72035 | -23.04537 | -1.32502 |
| y | -11.15811 | 10.23205 | -0.92606 |
| z | 33.92852 | -33.83194 | 0.09657 |
| μ [Debye] | 4.11629 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1213.99507162 | Eh |
| Dispersion correction | -0.04698664 | Eh |
| Final Single Point Energy | -1214.04205826 | Eh |
| Nuclear Repulsion | 2220.47461488 | Eh |
| Zero point vibrational energy | 0.31785003 | Eh |
| Total enthalpy | -1213.69730831 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0433 | Eh |
| Rotational entropy | 0.01650304 | Eh |
| Translational entropy | 0.0208616 | Eh |
| Final entropy | 0.08066465 | Eh |
| Final Gibbs free energy | -1213.77797296 | Eh |
Report data
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