GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/I_EIP_TS_H_freq reaction-6-ieip-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472591 |
| 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 | 1.925595 |
| Fe1 | C23 | 1.725460 |
| Fe1 | P3 | 2.237810 |
| Fe1 | P2 | 2.211327 |
| Fe1 | N5 | 1.941275 |
| Fe1 | O25 | 2.112496 |
| P2 | H22 | 1.425327 |
| P2 | C17 | 1.866120 |
| P2 | H21 | 1.416351 |
| P3 | H19 | 1.426465 |
| P3 | H20 | 1.426192 |
| P3 | C36 | 1.766165 |
| N4 | C9 | 1.442215 |
| N4 | C14 | 1.344594 |
| N5 | C11 | 1.440613 |
| N5 | C15 | 1.327518 |
| H6 | C9 | 1.105349 |
| H7 | C11 | 1.107324 |
| H8 | C9 | 1.106642 |
| C9 | C11 | 1.534554 |
| H10 | C11 | 1.109956 |
| H12 | C14 | 1.105395 |
| H13 | C15 | 1.102580 |
| C14 | C17 | 1.524844 |
| C14 | H29 | 1.295433 |
| C15 | C36 | 1.382208 |
| H16 | C17 | 1.100920 |
| C17 | H18 | 1.099322 |
| C23 | O24 | 1.149220 |
| O25 | C26 | 1.278875 |
| C26 | C28 | 1.510710 |
| C26 | C27 | 1.516585 |
| C26 | H29 | 1.439321 |
| C27 | H31 | 1.103846 |
| C27 | H32 | 1.099586 |
| C27 | H30 | 1.098525 |
| C28 | H33 | 1.095705 |
| C28 | H34 | 1.099389 |
| C28 | H35 | 1.103006 |
| C36 | H37 | 1.089276 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2597.37545235 | Eh |
| Nuclear Repulsion | 2215.72424448 | Eh |
| Electronic Energy | -4813.09969683 | Eh |
| One Electron Energy | -7992.02116612 | Eh |
| Two Electron Energy | 3178.92146928 | Eh |
| Potential Energy | -5184.01125183 | Eh |
| Kinetic Energy | 2586.63579948 | Eh |
| Virial Ratio | 2.00415198 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.71461 | 19.97733 | -1.73728 |
| y | -12.33263 | 12.72889 | 0.39626 |
| z | 1.66284 | -1.61633 | 0.04651 |
| μ [Debye] | 4.53078 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2597.37545235 | Eh |
| Dispersion correction | -0.05177991 | Eh |
| Final Single Point Energy | -2597.42723227 | Eh |
| Nuclear Repulsion | 2215.72424448 | Eh |
| Zero point vibrational energy | 0.2898053 | Eh |
| Total enthalpy | -2597.11718392 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02831238 | Eh |
| Rotational entropy | 0.01567039 | Eh |
| Translational entropy | 0.02051006 | Eh |
| Final entropy | 0.06449282 | Eh |
| Final Gibbs free energy | -2597.18167674 | Eh |
Report data
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