GENERAL INFO
| Title: | /1-H+2-H/THF MECP from 1-H to 2-H |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/502952 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Bandeira, Nuno: Calhorda, Maria José: Veiros, Luís Filipe |
| Formula: | C17H15FeN |
| Calculation type: | Geometry optimization |
| Method: | DFT ( TPSSh ) |
JOB |
MOLECULAR INFO
| Multiplicity | 5 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | C16 | 2.256209 |
| Fe1 | C14 | 2.144318 |
| Fe1 | C19 | 2.146529 |
| Fe1 | C5 | 2.259674 |
| Fe1 | C13 | 2.255062 |
| Fe1 | C3 | 2.252421 |
| Fe1 | C7 | 2.143537 |
| Fe1 | C18 | 2.145161 |
| N2 | C21 | 1.335424 |
| N2 | C10 | 1.335268 |
| C3 | C7 | 1.425927 |
| C3 | C9 | 1.419122 |
| C3 | H4 | 1.081190 |
| C5 | C6 | 1.418429 |
| C5 | C19 | 1.425790 |
| C5 | H31 | 1.081234 |
| C6 | C28 | 1.492205 |
| C6 | C16 | 1.419041 |
| C7 | C18 | 1.426393 |
| C7 | H8 | 1.079784 |
| C9 | C13 | 1.418454 |
| C9 | C25 | 1.492122 |
| C10 | C23 | 1.392479 |
| C10 | C28 | 1.517483 |
| C11 | C21 | 1.392434 |
| C11 | C20 | 1.388966 |
| C11 | H12 | 1.083996 |
| C13 | H32 | 1.081209 |
| C13 | C18 | 1.425977 |
| C14 | C16 | 1.425942 |
| C14 | H15 | 1.079791 |
| C14 | C19 | 1.426486 |
| C16 | H17 | 1.081169 |
| C18 | H34 | 1.079728 |
| C19 | H33 | 1.079764 |
| C20 | H22 | 1.084259 |
| C20 | C23 | 1.389120 |
| C21 | C25 | 1.517247 |
| C23 | H24 | 1.083998 |
| C25 | H26 | 1.094534 |
| C25 | H27 | 1.095046 |
| C28 | H30 | 1.095022 |
| C28 | H29 | 1.094530 |
Solvation input
| CPCM Dielectric | -0.01116767999472Eh |
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 | -1975.67321259015102 | Eh |
| Nuclear Repulsion | 1834.72434283949201 | Eh |
| Electronic Energy | -3810.38638469754278 | Eh |
| One Electron Energy | -6360.17958918415206 | Eh |
| Two Electron Energy | 2549.79320448660928 | Eh |
| Potential Energy | -3946.19711221657417 | Eh |
| Kinetic Energy | 1970.52389962642337 | Eh |
| Virial Ratio | 2.00261316950518 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.843616557 | 0.606592719 | -0.237023838 |
| y | 1.237749552 | -0.915692854 | 0.322056698 |
| z | 7.327554113 | -5.431928643 | 1.895625469 |
| μ [Debye] | 4.924333800 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1975.67321259 | Eh |
| Dispersion correction | -0.06388437 | Eh |
| Final Single Point Energy | -1975.73412251 | Eh |
| CPCM Dielectric | -0.01116768 | Eh |
| Nuclear Repulsion | 1834.72434284 | Eh |
| Zero point vibrational energy | 0.26791448 | Eh |
| <S^2> | -0 | (expected value: 0) |
| Total enthalpy | -1975.45187018 | Eh |
| Electronic entropy | 0.0015196 | Eh |
| Vibrational entropy | 0.01712577 | Eh |
| Rotational entropy | 0.01561184 | Eh |
| Translational entropy | 0.02037507 | Eh |
| Final entropy | 0.05463228 | Eh |
| Final Gibbs free energy | -1975.50650246 | Eh |
Report data
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