GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/IDPP_TS_H_freq reaction-6-idpptsh-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472693 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C10H20FeN2O2P2 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N4 | 1.925680 |
| Fe1 | C23 | 1.725564 |
| Fe1 | P3 | 2.237723 |
| Fe1 | P2 | 2.211501 |
| Fe1 | N5 | 1.941127 |
| Fe1 | O25 | 2.111042 |
| P2 | H22 | 1.425382 |
| P2 | C17 | 1.866145 |
| P2 | H21 | 1.416323 |
| P3 | H19 | 1.426398 |
| P3 | H20 | 1.426233 |
| P3 | C36 | 1.766236 |
| N4 | C9 | 1.442215 |
| N4 | C14 | 1.344463 |
| N5 | C11 | 1.440736 |
| N5 | C15 | 1.327531 |
| H6 | C9 | 1.105357 |
| H7 | C11 | 1.107327 |
| H8 | C9 | 1.106613 |
| C9 | C11 | 1.534926 |
| H10 | C11 | 1.109975 |
| H12 | C14 | 1.104997 |
| H13 | C15 | 1.102577 |
| C14 | C17 | 1.524909 |
| C14 | H29 | 1.296402 |
| C15 | C36 | 1.382219 |
| H16 | C17 | 1.100909 |
| C17 | H18 | 1.099314 |
| C23 | O24 | 1.149235 |
| O25 | C26 | 1.278864 |
| C26 | C28 | 1.510524 |
| C26 | C27 | 1.516617 |
| C26 | H29 | 1.439625 |
| C27 | H31 | 1.103838 |
| C27 | H32 | 1.099586 |
| C27 | H30 | 1.098536 |
| C28 | H33 | 1.095655 |
| C28 | H34 | 1.099354 |
| C28 | H35 | 1.103002 |
| C36 | H37 | 1.089277 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2597.37542019 | Eh |
| Nuclear Repulsion | 2216.13864295 | Eh |
| Electronic Energy | -4813.51406314 | Eh |
| One Electron Energy | -7992.85124060 | Eh |
| Two Electron Energy | 3179.33717746 | Eh |
| Potential Energy | -5184.01146973 | Eh |
| Kinetic Energy | 2586.63604954 | Eh |
| Virial Ratio | 2.00415187 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.70247 | 19.96855 | -1.73392 |
| y | -12.28806 | 12.68413 | 0.39607 |
| z | 1.91201 | -1.87092 | 0.04109 |
| μ [Debye] | 4.52200 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2597.37542019 | Eh |
| Dispersion correction | -0.05180371 | Eh |
| Final Single Point Energy | -2597.4272239 | Eh |
| Nuclear Repulsion | 2216.13864295 | Eh |
| Zero point vibrational energy | 0.28981386 | Eh |
| Total enthalpy | -2597.11717028 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02830189 | Eh |
| Rotational entropy | 0.01566959 | Eh |
| Translational entropy | 0.02051006 | Eh |
| Final entropy | 0.06448154 | Eh |
| Final Gibbs free energy | -2597.18165183 | Eh |
Report data
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