GENERAL INFO
| Title: | hexa-F_Nd_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467190 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C18H12F6N7NdO11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.396734 |
| C1 | C3 | 1.414329 |
| C1 | F51 | 1.329547 |
| C2 | F55 | 1.334761 |
| C2 | C4 | 1.411099 |
| C3 | C5 | 1.430816 |
| C3 | C7 | 1.433784 |
| C4 | N6 | 1.337449 |
| C4 | C15 | 1.511468 |
| C5 | C10 | 1.451454 |
| C5 | N6 | 1.345282 |
| N6 | Nd37 | 2.695653 |
| C7 | C8 | 1.379469 |
| C7 | F54 | 1.337003 |
| C8 | F53 | 1.337217 |
| C8 | C9 | 1.433142 |
| C9 | C11 | 1.414315 |
| C9 | C10 | 1.430608 |
| C10 | N12 | 1.342594 |
| C11 | F50 | 1.330260 |
| C11 | C14 | 1.397049 |
| N12 | C13 | 1.335475 |
| N12 | Nd37 | 2.721336 |
| C13 | C17 | 1.511494 |
| C13 | C14 | 1.412425 |
| C14 | F52 | 1.334844 |
| C15 | N19 | 1.335957 |
| C15 | O16 | 1.264149 |
| O16 | Nd37 | 2.519712 |
| C17 | O18 | 1.264454 |
| C17 | N20 | 1.337220 |
| O18 | Nd37 | 2.502408 |
| N19 | C25 | 1.462122 |
| N19 | C21 | 1.460765 |
| N20 | C33 | 1.462612 |
| N20 | C29 | 1.461121 |
| C21 | H22 | 1.104909 |
| C21 | H24 | 1.105420 |
| C21 | H23 | 1.100455 |
| C25 | H28 | 1.107383 |
| C25 | H27 | 1.103615 |
| C25 | H26 | 1.100478 |
| C29 | H30 | 1.100376 |
| C29 | H32 | 1.105252 |
| C29 | H31 | 1.104901 |
| C33 | H34 | 1.107288 |
| C33 | H35 | 1.103880 |
| C33 | H36 | 1.100155 |
| Nd37 | O41 | 2.576593 |
| Nd37 | O40 | 2.568620 |
| Nd37 | O49 | 2.609776 |
| Nd37 | O48 | 2.594094 |
| Nd37 | O44 | 2.570600 |
| Nd37 | O45 | 2.597028 |
| N38 | O39 | 1.229087 |
| N38 | O41 | 1.281026 |
| N38 | O40 | 1.281712 |
| N42 | O45 | 1.277690 |
| N42 | O43 | 1.229976 |
| N42 | O44 | 1.283091 |
| N46 | O49 | 1.277761 |
| N46 | O48 | 1.280716 |
| N46 | O47 | 1.232277 |
Solvation input
| CPCM Dielectric | -0.07586420Eh |
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 |
| Nd | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2532.20119334 | Eh |
| Nuclear Repulsion | 6007.83628466 | Eh |
| Electronic Energy | -8540.03747800 | Eh |
| One Electron Energy | -15457.61670504 | Eh |
| Two Electron Energy | 6917.57922703 | Eh |
| Potential Energy | -5018.58686340 | Eh |
| Kinetic Energy | 2486.38567006 | Eh |
| Virial Ratio | 2.01842656 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.99360 | 31.03657 | -1.95703 |
| y | -134.50445 | 128.01836 | -6.48609 |
| z | -37.83196 | 36.17814 | -1.65381 |
| μ [Debye] | 17.72608 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2532.20119334 | Eh |
| Dispersion correction | -0.08384318 | Eh |
| Final Single Point Energy | -2532.28503652 | Eh |
| CPCM Dielectric | -0.0758642 | Eh |
| Nuclear Repulsion | 6007.83628466 | Eh |
| Zero point vibrational energy | 0.32810894 | Eh |
| Total enthalpy | -2531.91288974 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07461316 | Eh |
| Rotational entropy | 0.01812815 | Eh |
| Translational entropy | 0.02174469 | Eh |
| Final entropy | 0.11448601 | Eh |
| Final Gibbs free energy | -2532.02737574 | Eh |
Report data
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