GENERAL INFO
| Title: | Y_position,_Me_group,_Tb_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438332 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22N7O11Tb |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.431188 |
| C1 | C54 | 1.498561 |
| C1 | C2 | 1.398704 |
| C2 | H11 | 1.095713 |
| C2 | C4 | 1.411403 |
| C3 | C7 | 1.437379 |
| C3 | C5 | 1.425585 |
| C4 | N6 | 1.338394 |
| C4 | C19 | 1.509273 |
| C5 | N6 | 1.350680 |
| C5 | C10 | 1.448804 |
| N6 | Tb41 | 2.539459 |
| C7 | C8 | 1.377251 |
| C7 | H12 | 1.096830 |
| C8 | H13 | 1.096752 |
| C8 | C9 | 1.436874 |
| C9 | C14 | 1.430842 |
| C9 | C10 | 1.425361 |
| C10 | N15 | 1.348481 |
| C14 | C17 | 1.398325 |
| C14 | C58 | 1.498960 |
| N15 | C16 | 1.336780 |
| N15 | Tb41 | 2.579575 |
| C16 | C21 | 1.509591 |
| C16 | C17 | 1.413611 |
| C17 | H18 | 1.094679 |
| C19 | N23 | 1.340447 |
| C19 | O20 | 1.267036 |
| O20 | Tb41 | 2.444605 |
| C21 | O22 | 1.267301 |
| C21 | N24 | 1.342461 |
| O22 | Tb41 | 2.422684 |
| N23 | C29 | 1.461389 |
| N23 | C25 | 1.461829 |
| N24 | C33 | 1.462286 |
| N24 | C37 | 1.462121 |
| C25 | H26 | 1.106930 |
| C25 | H28 | 1.104835 |
| C25 | H27 | 1.100111 |
| C29 | H31 | 1.103975 |
| C29 | H32 | 1.107797 |
| C29 | H30 | 1.100392 |
| C33 | H35 | 1.107120 |
| C33 | H34 | 1.100389 |
| C33 | H36 | 1.104294 |
| C37 | H39 | 1.104358 |
| C37 | H40 | 1.100072 |
| C37 | H38 | 1.107703 |
| Tb41 | O53 | 2.563996 |
| Tb41 | O52 | 2.557082 |
| Tb41 | O48 | 2.528758 |
| Tb41 | O49 | 2.562387 |
| Tb41 | O44 | 2.517926 |
| Tb41 | O45 | 2.528319 |
| N42 | O44 | 1.279701 |
| N42 | O43 | 1.232083 |
| N42 | O45 | 1.278322 |
| N46 | O47 | 1.233293 |
| N46 | O49 | 1.275575 |
| N46 | O48 | 1.279938 |
| N50 | O53 | 1.276012 |
| N50 | O52 | 1.278282 |
| N50 | O51 | 1.235005 |
| C54 | H57 | 1.102230 |
| C54 | H55 | 1.107935 |
| C54 | H56 | 1.107877 |
| C58 | H61 | 1.102351 |
| C58 | H60 | 1.107815 |
| C58 | H59 | 1.108070 |
Solvation input
| CPCM Dielectric | -0.09752417Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2019.21634839 | Eh |
| Nuclear Repulsion | 5060.89147902 | Eh |
| Electronic Energy | -7080.10782741 | Eh |
| One Electron Energy | -12853.46177887 | Eh |
| Two Electron Energy | 5773.35395146 | Eh |
| Potential Energy | -3993.73273309 | Eh |
| Kinetic Energy | 1974.51638470 | Eh |
| Virial Ratio | 2.02263844 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.51512 | 12.76281 | 0.24769 |
| y | -156.54980 | 146.68578 | -9.86402 |
| z | -46.97536 | 44.51542 | -2.45994 |
| μ [Debye] | 25.84791 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2019.21634839 | Eh |
| Dispersion correction | -0.09027322 | Eh |
| Final Single Point Energy | -2019.30662161 | Eh |
| CPCM Dielectric | -0.09752417 | Eh |
| Nuclear Repulsion | 5060.89147902 | Eh |
| Zero point vibrational energy | 0.43082298 | Eh |
| Total enthalpy | -2018.83441484 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06936383 | Eh |
| Rotational entropy | 0.01777541 | Eh |
| Translational entropy | 0.02161776 | Eh |
| Final entropy | 0.108757 | Eh |
| Final Gibbs free energy | -2018.94317184 | Eh |
Report data
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