GENERAL INFO
| Title: | /1-H''+2-H'' 2-H'' |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/502946 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Bandeira, Nuno: Calhorda, Maria José: Veiros, Luís Filipe |
| Formula: | C13H13FeN |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSSh ) |
JOB |
MOLECULAR INFO
| Multiplicity | 5 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | C14 | 2.265231 |
| Fe1 | C6 | 2.264392 |
| Fe1 | N20 | 2.130286 |
| C2 | H3 | 1.081920 |
| C2 | C6 | 1.423777 |
| C2 | C8 | 1.419261 |
| C4 | H16 | 1.082002 |
| C4 | C15 | 1.420210 |
| C4 | C5 | 1.423395 |
| C5 | C12 | 1.423584 |
| C5 | C25 | 1.503663 |
| C6 | C14 | 1.429192 |
| C6 | H7 | 1.080573 |
| C8 | C9 | 1.419180 |
| C8 | C22 | 1.500417 |
| C9 | H17 | 1.081835 |
| C9 | C14 | 1.423563 |
| C10 | H11 | 1.081002 |
| C10 | C12 | 1.420520 |
| C10 | C15 | 1.425443 |
| C12 | H13 | 1.082110 |
| C14 | H19 | 1.080597 |
| C15 | H18 | 1.081021 |
| N20 | C21 | 1.268620 |
| N20 | C25 | 1.485775 |
| C21 | C22 | 1.512580 |
| C21 | H28 | 1.092819 |
| C22 | H24 | 1.096292 |
| C22 | H23 | 1.096119 |
| C25 | H27 | 1.092545 |
| C25 | H26 | 1.092439 |
Solvation input
| CPCM Dielectric | -0.00928933071054Eh |
Parameters: |
|
| Epsilon | 7.5650 |
| Refrac | 1.4050 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Fe | 2.4000 |
| C | 2.0400 |
| H | 1.3200 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1821.91113407683383 | Eh |
| Nuclear Repulsion | 1391.08370772318835 | Eh |
| Electronic Energy | -3212.98554998962572 | Eh |
| One Electron Energy | -5268.35245581042182 | Eh |
| Two Electron Energy | 2055.36690582079609 | Eh |
| Potential Energy | -3639.99632268316327 | Eh |
| Kinetic Energy | 1818.08518860632967 | Eh |
| Virial Ratio | 2.00210438184882 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.580591508 | -3.205855311 | 1.374736198 |
| y | -2.901388526 | 1.895676764 | -1.005711762 |
| z | 0.431125388 | -0.361453888 | 0.069671500 |
| μ [Debye] | 4.333157960 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1821.91113408 | Eh |
| Dispersion correction | -0.04860421 | Eh |
| Final Single Point Energy | -1821.99445683 | Eh |
| CPCM Dielectric | -0.00928933 | Eh |
| Nuclear Repulsion | 1391.08370772 | Eh |
| Zero point vibrational energy | 0.22119837 | Eh |
| <S^2> | 6.023 | (expected value: 6) |
| Total enthalpy | -1821.75888715 | Eh |
| Electronic entropy | 0.0015196 | Eh |
| Vibrational entropy | 0.01822023 | Eh |
| Rotational entropy | 0.01490726 | Eh |
| Translational entropy | 0.02010585 | Eh |
| Final entropy | 0.05475294 | Eh |
| Final Gibbs free energy | -1821.81364009 | Eh |
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