GENERAL INFO
| Title: | Y_position,_CF3_group,_Tb_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445898 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16F6N7O11Tb |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.426236 |
| C1 | C54 | 1.518964 |
| C1 | C2 | 1.390103 |
| C2 | C4 | 1.413625 |
| C2 | H11 | 1.094019 |
| C3 | C5 | 1.428100 |
| C3 | C7 | 1.437465 |
| C4 | N6 | 1.335429 |
| C4 | C19 | 1.510260 |
| C5 | C10 | 1.449970 |
| C5 | N6 | 1.348690 |
| N6 | Tb41 | 2.571069 |
| C7 | C8 | 1.375586 |
| C7 | H12 | 1.095453 |
| C8 | H13 | 1.095473 |
| C8 | C9 | 1.437106 |
| C9 | C14 | 1.426192 |
| C9 | C10 | 1.427621 |
| C10 | N15 | 1.346552 |
| C14 | C17 | 1.389903 |
| C14 | C58 | 1.518419 |
| N15 | C16 | 1.333775 |
| N15 | Tb41 | 2.614564 |
| C16 | C21 | 1.510710 |
| C16 | C17 | 1.415488 |
| C17 | H18 | 1.092914 |
| C19 | N23 | 1.338284 |
| C19 | O20 | 1.265765 |
| O20 | Tb41 | 2.437249 |
| C21 | O22 | 1.265877 |
| C21 | N24 | 1.340336 |
| O22 | Tb41 | 2.414451 |
| N23 | C29 | 1.461804 |
| N23 | C25 | 1.462497 |
| N24 | C33 | 1.463035 |
| N24 | C37 | 1.462570 |
| C25 | H26 | 1.106790 |
| C25 | H28 | 1.104558 |
| C25 | H27 | 1.100398 |
| C29 | H31 | 1.103836 |
| C29 | H32 | 1.107579 |
| C29 | H30 | 1.100299 |
| C33 | H35 | 1.107007 |
| C33 | H36 | 1.103961 |
| C33 | H34 | 1.100653 |
| C37 | H39 | 1.104239 |
| C37 | H40 | 1.099974 |
| C37 | H38 | 1.107475 |
| Tb41 | O53 | 2.544329 |
| Tb41 | O52 | 2.544925 |
| Tb41 | O48 | 2.516771 |
| Tb41 | O49 | 2.552954 |
| Tb41 | O44 | 2.506229 |
| Tb41 | O45 | 2.519633 |
| N42 | O44 | 1.280130 |
| N42 | O43 | 1.230417 |
| N42 | O45 | 1.279714 |
| N46 | O49 | 1.276713 |
| N46 | O47 | 1.231184 |
| N46 | O48 | 1.281166 |
| N50 | O53 | 1.277311 |
| N50 | O52 | 1.278915 |
| N50 | O51 | 1.233289 |
| C54 | F55 | 1.350331 |
| C54 | F56 | 1.360035 |
| C54 | F57 | 1.360678 |
| C58 | F59 | 1.350825 |
| C58 | F61 | 1.360146 |
| C58 | F60 | 1.360854 |
Solvation input
| CPCM Dielectric | -0.08668142Eh |
Parameters: |
|
| Epsilon | 80.4000 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| N | 1.8600 |
| H | 1.3200 |
| O | 1.8240 |
| Tb | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2613.73175798 | Eh |
| Nuclear Repulsion | 6433.92716402 | Eh |
| Electronic Energy | -9047.65892199 | Eh |
| One Electron Energy | -16419.81532120 | Eh |
| Two Electron Energy | 7372.15639921 | Eh |
| Potential Energy | -5179.25890086 | Eh |
| Kinetic Energy | 2565.52714288 | Eh |
| Virial Ratio | 2.01878936 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.08029 | 10.74544 | -0.33485 |
| y | -183.84718 | 177.14397 | -6.70321 |
| z | -55.15420 | 53.70418 | -1.45002 |
| μ [Debye] | 17.45306 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2613.73175798 | Eh |
| Dispersion correction | -0.09210474 | Eh |
| Final Single Point Energy | -2613.82386272 | Eh |
| CPCM Dielectric | -0.08668142 | Eh |
| Nuclear Repulsion | 6433.92716402 | Eh |
| Zero point vibrational energy | 0.38482797 | Eh |
| Total enthalpy | -2613.39339759 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07749671 | Eh |
| Rotational entropy | 0.01833649 | Eh |
| Translational entropy | 0.02182212 | Eh |
| Final entropy | 0.11765533 | Eh |
| Final Gibbs free energy | -2613.51105292 | Eh |
Report data
This HTML file
