GENERAL INFO
| Title: | /1-H'+2-H'/THF 2-H' |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/502950 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Bandeira, Nuno: Calhorda, Maria José: Veiros, Luís Filipe |
| Formula: | C15H15FeN |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSSh ) |
JOB |
MOLECULAR INFO
| Multiplicity | 5 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | C7 | 2.256361 |
| Fe1 | N2 | 2.159818 |
| N2 | C21 | 1.340038 |
| N2 | C10 | 1.340502 |
| C3 | C9 | 1.412604 |
| C3 | H4 | 1.080854 |
| C3 | C7 | 1.425176 |
| C5 | C6 | 1.424082 |
| C5 | H25 | 1.080919 |
| C5 | C19 | 1.417469 |
| C6 | C16 | 1.423137 |
| C6 | H32 | 1.080692 |
| C7 | C18 | 1.426695 |
| C7 | H8 | 1.079357 |
| C9 | H31 | 1.080975 |
| C9 | C13 | 1.415400 |
| C10 | C23 | 1.386496 |
| C10 | H30 | 1.083846 |
| C11 | C21 | 1.386753 |
| C11 | H12 | 1.082542 |
| C11 | C20 | 1.390270 |
| C13 | C18 | 1.419929 |
| C13 | H26 | 1.081558 |
| C14 | H15 | 1.081189 |
| C14 | C16 | 1.415925 |
| C14 | C19 | 1.418711 |
| C16 | H17 | 1.080813 |
| C18 | H28 | 1.080424 |
| C19 | H27 | 1.080647 |
| C20 | C23 | 1.390298 |
| C20 | H22 | 1.083449 |
| C21 | H29 | 1.082837 |
| C23 | H24 | 1.082498 |
Solvation input
| CPCM Dielectric | -0.01498892641199Eh |
Parameters: |
|
| Epsilon | 7.5650 |
| Refrac | 1.4050 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Fe | 2.4000 |
| N | 1.8600 |
| C | 2.0400 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1899.40871140404079 | Eh |
| Nuclear Repulsion | 1542.75014608617084 | Eh |
| Electronic Energy | -3442.14386937105382 | Eh |
| One Electron Energy | -5674.59971629981828 | Eh |
| Two Electron Energy | 2232.45584692876446 | Eh |
| Potential Energy | -3793.78117187068619 | Eh |
| Kinetic Energy | 1894.37246046664518 | Eh |
| Virial Ratio | 2.00265853259720 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.045171602 | -2.013252461 | 3.031919141 |
| y | 0.159212872 | -0.646878587 | -0.487665714 |
| z | -0.519558211 | 0.528574889 | 0.009016678 |
| μ [Debye] | 7.805609969 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1899.4087114 | Eh |
| Dispersion correction | -0.05888813 | Eh |
| Final Single Point Energy | -1899.46771227 | Eh |
| CPCM Dielectric | -0.01498893 | Eh |
| Nuclear Repulsion | 1542.75014609 | Eh |
| Zero point vibrational energy | 0.25407096 | Eh |
| <S^2> | 6.019 | (expected value: 6) |
| Total enthalpy | -1899.19608961 | Eh |
| Electronic entropy | 0.0015196 | Eh |
| Vibrational entropy | 0.02518584 | Eh |
| Rotational entropy | 0.01548132 | Eh |
| Translational entropy | 0.02025224 | Eh |
| Final entropy | 0.062439 | Eh |
| Final Gibbs free energy | -1899.25852862 | Eh |
Report data
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