GENERAL INFO
| Title: | Y_position,_CF3_group,_Er_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445895 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16ErF6N7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.426119 |
| C1 | C54 | 1.518857 |
| C1 | C2 | 1.390466 |
| C2 | H11 | 1.093734 |
| C2 | C4 | 1.413750 |
| C3 | C7 | 1.437777 |
| C3 | C5 | 1.427484 |
| C4 | N6 | 1.335477 |
| C4 | C19 | 1.510157 |
| C5 | N6 | 1.348269 |
| C5 | C10 | 1.448898 |
| N6 | Er41 | 2.530927 |
| C7 | C8 | 1.375955 |
| C7 | H12 | 1.095489 |
| C8 | H13 | 1.095515 |
| C8 | C9 | 1.437353 |
| C9 | C10 | 1.426934 |
| C9 | C14 | 1.426216 |
| C10 | N15 | 1.345747 |
| C14 | C17 | 1.390344 |
| C14 | C58 | 1.518325 |
| N15 | C16 | 1.333445 |
| N15 | Er41 | 2.576224 |
| C16 | C21 | 1.510598 |
| C16 | C17 | 1.415659 |
| C17 | H18 | 1.092783 |
| C19 | N23 | 1.338377 |
| C19 | O20 | 1.265704 |
| O20 | Er41 | 2.400352 |
| C21 | O22 | 1.265913 |
| C21 | N24 | 1.340179 |
| O22 | Er41 | 2.380721 |
| N23 | C29 | 1.461847 |
| N23 | C25 | 1.462469 |
| N24 | C33 | 1.462883 |
| N24 | C37 | 1.462669 |
| C25 | H26 | 1.106873 |
| C25 | H28 | 1.104431 |
| C25 | H27 | 1.100301 |
| C29 | H31 | 1.103821 |
| C29 | H32 | 1.107574 |
| C29 | H30 | 1.100345 |
| C33 | H34 | 1.100662 |
| C33 | H36 | 1.103918 |
| C33 | H35 | 1.107072 |
| C37 | H39 | 1.104252 |
| C37 | H40 | 1.099932 |
| C37 | H38 | 1.107452 |
| Er41 | O53 | 2.503337 |
| Er41 | O52 | 2.520908 |
| Er41 | O48 | 2.483048 |
| Er41 | O49 | 2.529975 |
| Er41 | O44 | 2.472519 |
| Er41 | O45 | 2.486130 |
| N42 | O44 | 1.279230 |
| N42 | O43 | 1.230528 |
| N42 | O45 | 1.279547 |
| N46 | O47 | 1.231295 |
| N46 | O49 | 1.275893 |
| N46 | O48 | 1.281136 |
| N50 | O53 | 1.277725 |
| N50 | O52 | 1.277866 |
| N50 | O51 | 1.233213 |
| C54 | F55 | 1.350348 |
| C54 | F56 | 1.360073 |
| C54 | F57 | 1.360656 |
| C58 | F59 | 1.350844 |
| C58 | F61 | 1.360183 |
| C58 | F60 | 1.360873 |
Solvation input
| CPCM Dielectric | -0.08660466Eh |
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 |
| Er | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2615.48238147 | Eh |
| Nuclear Repulsion | 6461.97289792 | Eh |
| Electronic Energy | -9077.45527939 | Eh |
| One Electron Energy | -16478.90686405 | Eh |
| Two Electron Energy | 7401.45158466 | Eh |
| Potential Energy | -5181.90009678 | Eh |
| Kinetic Energy | 2566.41771531 | Eh |
| Virial Ratio | 2.01911796 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.11860 | 7.04265 | -0.07596 |
| y | -190.78427 | 184.28262 | -6.50165 |
| z | -57.65463 | 56.19769 | -1.45695 |
| μ [Debye] | 16.93684 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2615.48238147 | Eh |
| Dispersion correction | -0.09213258 | Eh |
| Final Single Point Energy | -2615.57451405 | Eh |
| CPCM Dielectric | -0.08660466 | Eh |
| Nuclear Repulsion | 6461.97289792 | Eh |
| Zero point vibrational energy | 0.38500203 | Eh |
| Total enthalpy | -2615.14394433 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07747821 | Eh |
| Rotational entropy | 0.0183252 | Eh |
| Translational entropy | 0.02183674 | Eh |
| Final entropy | 0.11764016 | Eh |
| Final Gibbs free energy | -2615.26158448 | Eh |
Report data
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