GENERAL INFO
| Title: | /1-H+2-H 1-H |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/502938 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Bandeira, Nuno: Calhorda, Maria José: Veiros, Luís Filipe |
| Formula: | C17H15FeN |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSSh ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | C7 | 2.031939 |
| Fe1 | C14 | 2.027482 |
| Fe1 | C16 | 2.063176 |
| Fe1 | C6 | 2.122716 |
| Fe1 | C19 | 2.032742 |
| Fe1 | C5 | 2.068638 |
| Fe1 | C9 | 2.111601 |
| Fe1 | C18 | 2.027117 |
| Fe1 | C13 | 2.057289 |
| Fe1 | C3 | 2.063122 |
| N2 | C21 | 1.328852 |
| N2 | C10 | 1.322555 |
| C3 | C9 | 1.429174 |
| C3 | C7 | 1.425186 |
| C3 | H4 | 1.079885 |
| C5 | H31 | 1.078250 |
| C5 | C6 | 1.426597 |
| C5 | C19 | 1.424291 |
| C6 | C28 | 1.514961 |
| C6 | C16 | 1.426443 |
| C7 | H8 | 1.079395 |
| C7 | C18 | 1.425884 |
| C9 | C25 | 1.516821 |
| C9 | C13 | 1.424316 |
| C10 | C23 | 1.395641 |
| C10 | C28 | 1.512889 |
| C11 | C20 | 1.395526 |
| C11 | C21 | 1.390408 |
| C11 | H12 | 1.083806 |
| C13 | C18 | 1.428172 |
| C13 | H32 | 1.080047 |
| C14 | H15 | 1.079605 |
| C14 | C16 | 1.427159 |
| C14 | C19 | 1.426348 |
| C16 | H17 | 1.080334 |
| C18 | H34 | 1.079692 |
| C19 | H33 | 1.079509 |
| C20 | C23 | 1.391565 |
| C20 | H22 | 1.084289 |
| C21 | C25 | 1.508123 |
| C23 | H24 | 1.084015 |
| C25 | H27 | 1.092800 |
| C25 | H26 | 1.094373 |
| C28 | H30 | 1.096094 |
| C28 | H29 | 1.092638 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1975.68402352237172 | Eh |
| Nuclear Repulsion | 1895.10706885497416 | Eh |
| Electronic Energy | -3870.79110225790100 | Eh |
| One Electron Energy | -6480.99866532308806 | Eh |
| Two Electron Energy | 2610.20756306518706 | Eh |
| Potential Energy | -3945.66402805843927 | Eh |
| Kinetic Energy | 1969.98000453606755 | Eh |
| Virial Ratio | 2.00289547049877 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.102186237 | 0.060828988 | 0.163015225 |
| y | -0.021427499 | -0.187508338 | -0.208935836 |
| z | 6.768603362 | -6.308934099 | 0.459669264 |
| μ [Debye] | 1.348648364 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1975.68402352 | Eh |
| Dispersion correction | -0.06754988 | Eh |
| Final Single Point Energy | -1975.75201397 | Eh |
| Nuclear Repulsion | 1895.10706885 | Eh |
| Zero point vibrational energy | 0.27289824 | Eh |
| Total enthalpy | -1975.46414101 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01802295 | Eh |
| Rotational entropy | 0.01549214 | Eh |
| Translational entropy | 0.02037507 | Eh |
| Final entropy | 0.05389017 | Eh |
| Final Gibbs free energy | -1975.51803117 | Eh |
Report data
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