GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_ccnv_freq reaction-28-nebtsh-ccnv-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492655 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C12H20IN2OPPd |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.391035 |
| C1 | H11 | 1.092929 |
| C1 | C6 | 1.399631 |
| C2 | C3 | 1.403729 |
| C2 | H12 | 1.093606 |
| C3 | N17 | 1.372583 |
| C3 | C4 | 1.413924 |
| C4 | C5 | 1.403112 |
| C4 | Pd7 | 2.117215 |
| C5 | C6 | 1.394474 |
| C5 | H9 | 1.093903 |
| C6 | H10 | 1.092087 |
| Pd7 | I29 | 2.668437 |
| Pd7 | N20 | 2.134505 |
| Pd7 | P13 | 2.279582 |
| C8 | N20 | 1.332052 |
| C8 | C19 | 1.518873 |
| C8 | H28 | 1.099075 |
| P13 | C16 | 1.824767 |
| P13 | C15 | 1.825915 |
| P13 | C14 | 1.824020 |
| C14 | H34 | 1.099457 |
| C14 | H33 | 1.099654 |
| C14 | H35 | 1.100852 |
| C15 | H30 | 1.098817 |
| C15 | H31 | 1.100707 |
| C15 | H32 | 1.098760 |
| C16 | H36 | 1.100889 |
| C16 | H38 | 1.099535 |
| C16 | H37 | 1.098807 |
| N17 | C19 | 1.447427 |
| N17 | H18 | 1.009283 |
| C19 | H27 | 1.103285 |
| C19 | H26 | 1.104612 |
| N20 | O21 | 1.371947 |
| O21 | C22 | 1.409702 |
| C22 | H23 | 1.102368 |
| C22 | H25 | 1.101884 |
| C22 | H24 | 1.097784 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1419.52355661 | Eh |
| Nuclear Repulsion | 2096.08730572 | Eh |
| Electronic Energy | -3515.61086233 | Eh |
| One Electron Energy | -6276.74925564 | Eh |
| Two Electron Energy | 2761.13839331 | Eh |
| Potential Energy | -2567.27290853 | Eh |
| Kinetic Energy | 1147.74935192 | Eh |
| Virial Ratio | 2.23678881 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 160.22465 | -157.97546 | 2.24919 |
| y | 136.89561 | -135.63916 | 1.25645 |
| z | -27.93604 | 28.15667 | 0.22063 |
| μ [Debye] | 6.57250 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1419.52355661 | Eh |
| Dispersion correction | -0.05577258 | Eh |
| Final Single Point Energy | -1419.57932919 | Eh |
| Nuclear Repulsion | 2096.08730572 | Eh |
| Zero point vibrational energy | 0.30592639 | Eh |
| Total enthalpy | -1419.25059472 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03409438 | Eh |
| Rotational entropy | 0.01642469 | Eh |
| Translational entropy | 0.02107076 | Eh |
| Final entropy | 0.07158983 | Eh |
| Final Gibbs free energy | -1419.32218455 | Eh |
Report data
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