GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/QCI_HEV_freq reaction-5-qci-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472722 |
| 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 | 1.742640 |
| Fe1 | P2 | 2.238981 |
| Fe1 | N4 | 1.960600 |
| Fe1 | P3 | 2.233873 |
| Fe1 | N5 | 1.942373 |
| Fe1 | O25 | 2.044178 |
| P2 | H21 | 1.417995 |
| P2 | H22 | 1.424824 |
| P2 | C17 | 1.824167 |
| P3 | C36 | 1.770011 |
| P3 | H20 | 1.426423 |
| P3 | H19 | 1.424560 |
| N4 | C9 | 1.440752 |
| N4 | C14 | 1.286179 |
| N5 | C11 | 1.437659 |
| N5 | C15 | 1.328941 |
| H6 | C9 | 1.104092 |
| H7 | C11 | 1.106534 |
| H8 | C9 | 1.103730 |
| C9 | C11 | 1.530061 |
| H10 | C11 | 1.110626 |
| H12 | C14 | 1.102600 |
| H13 | C15 | 1.102541 |
| C14 | C17 | 1.450145 |
| C15 | C36 | 1.382070 |
| H16 | C17 | 1.094474 |
| C17 | H18 | 1.325862 |
| H18 | O25 | 1.323288 |
| C23 | O24 | 1.147742 |
| O25 | C26 | 1.400272 |
| C26 | H29 | 1.106408 |
| C26 | C28 | 1.522011 |
| C26 | C27 | 1.524439 |
| C27 | H32 | 1.101002 |
| C27 | H31 | 1.102799 |
| C27 | H30 | 1.101027 |
| C28 | H34 | 1.101567 |
| C28 | H35 | 1.101841 |
| C28 | H33 | 1.099509 |
| C36 | H37 | 1.089551 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2597.39323806 | Eh |
| Nuclear Repulsion | 2218.69297514 | Eh |
| Electronic Energy | -4816.08621320 | Eh |
| One Electron Energy | -7997.76522980 | Eh |
| Two Electron Energy | 3181.67901660 | Eh |
| Potential Energy | -5184.02435299 | Eh |
| Kinetic Energy | 2586.63111493 | Eh |
| Virial Ratio | 2.00416067 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.62484 | -24.36506 | 0.25978 |
| y | 0.10267 | -1.18606 | -1.08339 |
| z | 6.62420 | -6.40599 | 0.21820 |
| μ [Debye] | 2.88562 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2597.39323806 | Eh |
| Dispersion correction | -0.05212432 | Eh |
| Final Single Point Energy | -2597.44536238 | Eh |
| Nuclear Repulsion | 2218.69297514 | Eh |
| Zero point vibrational energy | 0.29019518 | Eh |
| Total enthalpy | -2597.13506158 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02801045 | Eh |
| Rotational entropy | 0.01566757 | Eh |
| Translational entropy | 0.02051006 | Eh |
| Final entropy | 0.06418808 | Eh |
| Final Gibbs free energy | -2597.19924966 | Eh |
Report data
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