GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/DNEB_HEV_freq reaction-28-dneb-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472685 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C12H20IN2OPPd |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.391531 |
| C1 | H11 | 1.092832 |
| C1 | C6 | 1.398848 |
| C2 | C3 | 1.403772 |
| C2 | H12 | 1.093669 |
| C3 | N17 | 1.372680 |
| C3 | C4 | 1.415057 |
| C4 | Pd7 | 2.120567 |
| C4 | C5 | 1.402979 |
| C5 | C6 | 1.394409 |
| C5 | H9 | 1.093731 |
| C6 | H10 | 1.092075 |
| Pd7 | I29 | 2.667955 |
| Pd7 | N20 | 2.131926 |
| Pd7 | P13 | 2.281995 |
| C8 | H28 | 1.098887 |
| C8 | N20 | 1.332601 |
| C8 | C19 | 1.519120 |
| P13 | C16 | 1.824983 |
| P13 | C15 | 1.825841 |
| P13 | C14 | 1.824608 |
| C14 | H34 | 1.098920 |
| C14 | H33 | 1.099555 |
| C14 | H35 | 1.100842 |
| C15 | H30 | 1.098337 |
| C15 | H31 | 1.100552 |
| C15 | H32 | 1.098946 |
| C16 | H36 | 1.100949 |
| C16 | H38 | 1.099602 |
| C16 | H37 | 1.099209 |
| N17 | H18 | 1.009375 |
| N17 | C19 | 1.447381 |
| C19 | H27 | 1.103290 |
| C19 | H26 | 1.104446 |
| N20 | O21 | 1.371403 |
| O21 | C22 | 1.410067 |
| C22 | H25 | 1.102068 |
| C22 | H24 | 1.097986 |
| C22 | H23 | 1.102245 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1419.52328093 | Eh |
| Nuclear Repulsion | 2095.88441605 | Eh |
| Electronic Energy | -3515.40769698 | Eh |
| One Electron Energy | -6276.36543443 | Eh |
| Two Electron Energy | 2760.95773746 | Eh |
| Potential Energy | -2567.27383659 | Eh |
| Kinetic Energy | 1147.75055566 | Eh |
| Virial Ratio | 2.23678727 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 160.49264 | -158.28527 | 2.20738 |
| y | 135.42356 | -134.22423 | 1.19932 |
| z | -24.69471 | 24.90430 | 0.20958 |
| μ [Debye] | 6.40756 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1419.52328093 | Eh |
| Dispersion correction | -0.05572771 | Eh |
| Final Single Point Energy | -1419.57900864 | Eh |
| Nuclear Repulsion | 2095.88441605 | Eh |
| Zero point vibrational energy | 0.30586089 | Eh |
| Total enthalpy | -1419.25028342 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03452004 | Eh |
| Rotational entropy | 0.01642351 | Eh |
| Translational entropy | 0.02107076 | Eh |
| Final entropy | 0.07201431 | Eh |
| Final Gibbs free energy | -1419.32229773 | Eh |
Report data
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