GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/GSM_EV_ES_freq reaction-5-gsm-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472632 |
| 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 | C23 | 1.742391 |
| Fe1 | P2 | 2.232823 |
| Fe1 | N4 | 1.951557 |
| Fe1 | P3 | 2.233869 |
| Fe1 | N5 | 1.939035 |
| Fe1 | O25 | 2.056514 |
| P2 | H21 | 1.417046 |
| P2 | H22 | 1.424689 |
| P2 | C17 | 1.823519 |
| P3 | C36 | 1.769787 |
| P3 | H20 | 1.426375 |
| P3 | H19 | 1.424998 |
| N4 | C9 | 1.440994 |
| N4 | C14 | 1.285289 |
| N5 | C11 | 1.438241 |
| N5 | C15 | 1.328943 |
| H6 | C9 | 1.104380 |
| H7 | C11 | 1.106645 |
| H8 | C9 | 1.104025 |
| C9 | C11 | 1.531257 |
| H10 | C11 | 1.110086 |
| H12 | C14 | 1.102540 |
| H13 | C15 | 1.102501 |
| C14 | C17 | 1.450275 |
| C15 | C36 | 1.381904 |
| H16 | C17 | 1.094375 |
| C17 | H18 | 1.325091 |
| H18 | O25 | 1.336004 |
| C23 | O24 | 1.147747 |
| O25 | C26 | 1.400578 |
| C26 | H29 | 1.105795 |
| C26 | C28 | 1.522329 |
| C26 | C27 | 1.524020 |
| C27 | H32 | 1.100594 |
| C27 | H31 | 1.102788 |
| C27 | H30 | 1.100917 |
| C28 | H34 | 1.101573 |
| C28 | H35 | 1.101853 |
| C28 | H33 | 1.099623 |
| C36 | H37 | 1.089361 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2597.39219792 | Eh |
| Nuclear Repulsion | 2219.50622905 | Eh |
| Electronic Energy | -4816.89842697 | Eh |
| One Electron Energy | -7999.37587038 | Eh |
| Two Electron Energy | 3182.47744341 | Eh |
| Potential Energy | -5184.02249046 | Eh |
| Kinetic Energy | 2586.63029254 | Eh |
| Virial Ratio | 2.00416059 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.90452 | -24.61391 | 0.29061 |
| y | 0.14319 | -1.20650 | -1.06331 |
| z | 6.39516 | -6.19241 | 0.20276 |
| μ [Debye] | 2.84884 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2597.39219792 | Eh |
| Dispersion correction | -0.05219654 | Eh |
| Final Single Point Energy | -2597.44439447 | Eh |
| Nuclear Repulsion | 2219.50622905 | Eh |
| Zero point vibrational energy | 0.29026419 | Eh |
| Total enthalpy | -2597.13403101 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02796391 | Eh |
| Rotational entropy | 0.0156664 | Eh |
| Translational entropy | 0.02051006 | Eh |
| Final entropy | 0.06414036 | Eh |
| Final Gibbs free energy | -2597.19817137 | Eh |
Report data
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