GENERAL INFO
| Title: | hexa-F_Er_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467198 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C18H12ErF6N7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.413819 |
| C1 | F51 | 1.329387 |
| C1 | C2 | 1.398182 |
| C2 | C4 | 1.411545 |
| C2 | F55 | 1.334420 |
| C3 | C5 | 1.429342 |
| C3 | C7 | 1.434445 |
| C4 | N6 | 1.338128 |
| C4 | C15 | 1.511075 |
| C5 | C10 | 1.448920 |
| C5 | N6 | 1.343964 |
| N6 | Er37 | 2.558761 |
| C7 | C8 | 1.380277 |
| C7 | F54 | 1.336782 |
| C8 | F53 | 1.337060 |
| C8 | C9 | 1.433593 |
| C9 | C11 | 1.413985 |
| C9 | C10 | 1.429056 |
| C10 | N12 | 1.340579 |
| C11 | F50 | 1.330334 |
| C11 | C14 | 1.398322 |
| N12 | C13 | 1.335061 |
| N12 | Er37 | 2.601647 |
| C13 | C17 | 1.510775 |
| C13 | C14 | 1.413449 |
| C14 | F52 | 1.334460 |
| C15 | N19 | 1.335436 |
| C15 | O16 | 1.264843 |
| O16 | Er37 | 2.411885 |
| C17 | O18 | 1.264886 |
| C17 | N20 | 1.337315 |
| O18 | Er37 | 2.397096 |
| N19 | C25 | 1.462381 |
| N19 | C21 | 1.460815 |
| N20 | C33 | 1.462847 |
| N20 | C29 | 1.461658 |
| C21 | H22 | 1.104743 |
| C21 | H24 | 1.105480 |
| C21 | H23 | 1.100307 |
| C25 | H28 | 1.107432 |
| C25 | H27 | 1.103324 |
| C25 | H26 | 1.100464 |
| C29 | H31 | 1.104743 |
| C29 | H32 | 1.105172 |
| C29 | H30 | 1.100112 |
| C33 | H35 | 1.103682 |
| C33 | H34 | 1.107300 |
| C33 | H36 | 1.100423 |
| Er37 | O41 | 2.477998 |
| Er37 | O40 | 2.463164 |
| Er37 | O45 | 2.519592 |
| Er37 | O49 | 2.501040 |
| Er37 | O48 | 2.506605 |
| Er37 | O44 | 2.474559 |
| N38 | O39 | 1.229336 |
| N38 | O41 | 1.280045 |
| N38 | O40 | 1.280072 |
| N42 | O45 | 1.276055 |
| N42 | O43 | 1.230072 |
| N42 | O44 | 1.282129 |
| N46 | O49 | 1.277562 |
| N46 | O48 | 1.278955 |
| N46 | O47 | 1.232242 |
Solvation input
| CPCM Dielectric | -0.07596671Eh |
Parameters: |
|
| Epsilon | 80.4000 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| N | 1.8600 |
| O | 1.8240 |
| H | 1.3200 |
| Er | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2536.94426336 | Eh |
| Nuclear Repulsion | 6094.13504469 | Eh |
| Electronic Energy | -8631.07930805 | Eh |
| One Electron Energy | -15638.39861154 | Eh |
| Two Electron Energy | 7007.31930349 | Eh |
| Potential Energy | -5025.77465126 | Eh |
| Kinetic Energy | 2488.83038790 | Eh |
| Virial Ratio | 2.01933192 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.26175 | 21.22266 | -1.03909 |
| y | -149.25513 | 143.26804 | -5.98710 |
| z | -43.58775 | 42.31440 | -1.27335 |
| μ [Debye] | 15.78096 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2536.94426336 | Eh |
| Dispersion correction | -0.0844139 | Eh |
| Final Single Point Energy | -2537.02867726 | Eh |
| CPCM Dielectric | -0.07596671 | Eh |
| Nuclear Repulsion | 6094.13504469 | Eh |
| Zero point vibrational energy | 0.32919325 | Eh |
| Total enthalpy | -2536.65601679 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07308735 | Eh |
| Rotational entropy | 0.01808668 | Eh |
| Translational entropy | 0.02178692 | Eh |
| Final entropy | 0.11296095 | Eh |
| Final Gibbs free energy | -2536.76897775 | Eh |
Report data
This HTML file
