GENERAL INFO
| Title: | /1-H''+2-H'' MECP from 1-H'' to 2-H'' |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/502947 |
| 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 | C4 | 2.289003 |
| Fe1 | C2 | 2.261892 |
| Fe1 | C10 | 2.249088 |
| Fe1 | C14 | 2.266282 |
| Fe1 | C15 | 2.221668 |
| Fe1 | C6 | 2.208872 |
| C2 | H3 | 1.080692 |
| C2 | C6 | 1.427865 |
| C2 | C8 | 1.423230 |
| C4 | H16 | 1.080901 |
| C4 | C15 | 1.425672 |
| C4 | C5 | 1.422884 |
| C5 | C12 | 1.421463 |
| C5 | C25 | 1.503055 |
| C6 | C14 | 1.426375 |
| C6 | H7 | 1.080135 |
| C8 | C22 | 1.510739 |
| C8 | C9 | 1.422156 |
| C9 | H17 | 1.081187 |
| C9 | C14 | 1.422631 |
| C10 | H11 | 1.080298 |
| C10 | C12 | 1.423599 |
| C10 | C15 | 1.427189 |
| C12 | H13 | 1.081088 |
| C14 | H19 | 1.080366 |
| C15 | H18 | 1.080279 |
| N20 | C21 | 1.271813 |
| N20 | C25 | 1.478206 |
| C21 | C22 | 1.508424 |
| C21 | H28 | 1.098723 |
| C22 | H23 | 1.091268 |
| C22 | H24 | 1.090761 |
| C25 | H26 | 1.096278 |
| C25 | H27 | 1.090944 |
Solvation input
| CPCM Dielectric | -0.01196829585105Eh |
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 | -1821.86865077606376 | Eh |
| Nuclear Repulsion | 1415.05479919466052 | Eh |
| Electronic Energy | -3236.91148070687814 | Eh |
| One Electron Energy | -5315.26135372661156 | Eh |
| Two Electron Energy | 2078.34987301973342 | Eh |
| Potential Energy | -3639.99810766807559 | Eh |
| Kinetic Energy | 1818.12945689201183 | Eh |
| Virial Ratio | 2.00205661586411 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.934258223 | -4.469479943 | 0.464778280 |
| y | -1.840642790 | 2.430251651 | 0.589608862 |
| z | -0.641735435 | 0.590856913 | -0.050878522 |
| μ [Debye] | 1.912685825 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1821.86865078 | Eh |
| Dispersion correction | -0.0479249 | Eh |
| Final Single Point Energy | -1821.98407167 | Eh |
| CPCM Dielectric | -0.0119683 | Eh |
| Nuclear Repulsion | 1415.05479919 | Eh |
| Zero point vibrational energy | 0.22060142 | Eh |
| <S^2> | 0.884 | (expected value: 0) |
| Total enthalpy | -1821.74938874 | Eh |
| Electronic entropy | 0.0015196 | Eh |
| Vibrational entropy | 0.01786514 | Eh |
| Rotational entropy | 0.01490747 | Eh |
| Translational entropy | 0.02010585 | Eh |
| Final entropy | 0.05439806 | Eh |
| Final Gibbs free energy | -1821.80378679 | Eh |
Report data
This HTML file
