GENERAL INFO
| Title: | /1-H+2-H MECP from 1-H to 2-H |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/502953 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Bandeira, Nuno: Calhorda, Maria José: Veiros, Luís Filipe |
| Formula: | C17H15FeN |
| Calculation type: | Single point |
| Method: | DFT ( TPSSh ) |
JOB |
MOLECULAR INFO
| Multiplicity | 5 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | C16 | 2.261773 |
| Fe1 | C14 | 2.168533 |
| Fe1 | C19 | 2.170550 |
| Fe1 | C5 | 2.266423 |
| Fe1 | C13 | 2.261124 |
| Fe1 | C3 | 2.265477 |
| Fe1 | C7 | 2.171616 |
| Fe1 | C18 | 2.169628 |
| N2 | C21 | 1.335870 |
| N2 | C10 | 1.335604 |
| C3 | C7 | 1.424481 |
| C3 | C9 | 1.417345 |
| C3 | H4 | 1.080700 |
| C5 | C6 | 1.416415 |
| C5 | C19 | 1.424541 |
| C5 | H31 | 1.080745 |
| C6 | C28 | 1.490854 |
| C6 | C16 | 1.417700 |
| C7 | C18 | 1.421050 |
| C7 | H8 | 1.079347 |
| C9 | C13 | 1.416965 |
| C9 | C25 | 1.490696 |
| C10 | C23 | 1.392361 |
| C10 | C28 | 1.517315 |
| C11 | C21 | 1.392329 |
| C11 | C20 | 1.387482 |
| C11 | H12 | 1.084180 |
| C13 | H32 | 1.080715 |
| C13 | C18 | 1.424830 |
| C14 | C16 | 1.424278 |
| C14 | H15 | 1.079297 |
| C14 | C19 | 1.421147 |
| C16 | H17 | 1.080752 |
| C18 | H34 | 1.079234 |
| C19 | H33 | 1.079251 |
| C20 | H22 | 1.084207 |
| C20 | C23 | 1.387629 |
| C21 | C25 | 1.517060 |
| C23 | H24 | 1.084181 |
| C25 | H26 | 1.095055 |
| C25 | H27 | 1.095577 |
| C28 | H30 | 1.095474 |
| C28 | H29 | 1.095060 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1975.66367545118374 | Eh |
| Nuclear Repulsion | 1834.72434283949201 | Eh |
| Electronic Energy | -3810.38801485973590 | Eh |
| One Electron Energy | -6359.68430586020077 | Eh |
| Two Electron Energy | 2549.29629100046486 | Eh |
| Potential Energy | -3946.16772074473420 | Eh |
| Kinetic Energy | 1970.50404529355046 | Eh |
| Virial Ratio | 2.00261843164948 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.826918001 | 0.650590200 | -0.176327801 |
| y | 1.200473034 | -0.954791357 | 0.245681677 |
| z | 7.212620815 | -5.799941554 | 1.412679262 |
| μ [Debye] | 3.672096499 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1975.66367545 | Eh |
| Dispersion correction | -0.06380455 | Eh |
| Final Single Point Energy | -1975.72748 | Eh |
| Nuclear Repulsion | 1834.72434284 | Eh |
| Zero point vibrational energy | 0.26813227 | Eh |
| <S^2> | 6.02 | (expected value: 6) |
| Total enthalpy | -1975.44577768 | Eh |
| Electronic entropy | 0.0015196 | Eh |
| Vibrational entropy | 0.01549174 | Eh |
| Rotational entropy | 0.01561337 | Eh |
| Translational entropy | 0.02037507 | Eh |
| Final entropy | 0.05299979 | Eh |
| Final Gibbs free energy | -1975.49877747 | Eh |
Report data
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