GENERAL INFO
| Title: | Y_position,_CN_group,_Er_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445880 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16ErN9O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C54 | 1.433731 |
| C1 | C3 | 1.429364 |
| C1 | C2 | 1.400234 |
| C2 | H11 | 1.094753 |
| C2 | C4 | 1.412084 |
| C3 | C7 | 1.434519 |
| C3 | C5 | 1.425507 |
| C4 | N6 | 1.337781 |
| C4 | C19 | 1.511311 |
| C5 | N6 | 1.346868 |
| C5 | C10 | 1.447922 |
| N6 | Er41 | 2.533671 |
| C7 | H12 | 1.098141 |
| C7 | C8 | 1.376828 |
| C8 | H13 | 1.097984 |
| C8 | C9 | 1.434053 |
| C9 | C10 | 1.424870 |
| C9 | C14 | 1.429323 |
| C10 | N15 | 1.344355 |
| C14 | C17 | 1.400193 |
| C14 | C56 | 1.433620 |
| N15 | C16 | 1.335782 |
| N15 | Er41 | 2.580429 |
| C16 | C21 | 1.511950 |
| C16 | C17 | 1.414112 |
| C17 | H18 | 1.093782 |
| C19 | N23 | 1.337956 |
| C19 | O20 | 1.265399 |
| O20 | Er41 | 2.402705 |
| C21 | O22 | 1.265503 |
| C21 | N24 | 1.339848 |
| O22 | Er41 | 2.383034 |
| N23 | C29 | 1.461919 |
| N23 | C25 | 1.462372 |
| N24 | C33 | 1.462757 |
| N24 | C37 | 1.462760 |
| C25 | H28 | 1.104486 |
| C25 | H26 | 1.106825 |
| C25 | H27 | 1.100303 |
| C29 | H32 | 1.107560 |
| C29 | H31 | 1.103769 |
| C29 | H30 | 1.100368 |
| C33 | H36 | 1.103926 |
| C33 | H34 | 1.100709 |
| C33 | H35 | 1.107071 |
| C37 | H39 | 1.104192 |
| C37 | H40 | 1.099955 |
| C37 | H38 | 1.107461 |
| Er41 | O49 | 2.530621 |
| Er41 | O53 | 2.496078 |
| Er41 | O52 | 2.515696 |
| Er41 | O48 | 2.482040 |
| Er41 | O45 | 2.485477 |
| Er41 | O44 | 2.471457 |
| N42 | O45 | 1.279641 |
| N42 | O43 | 1.230278 |
| N42 | O44 | 1.279375 |
| N46 | O49 | 1.276066 |
| N46 | O47 | 1.231052 |
| N46 | O48 | 1.281262 |
| N50 | O53 | 1.278328 |
| N50 | O52 | 1.278057 |
| N50 | O51 | 1.232599 |
| C54 | N55 | 1.171552 |
| C56 | N57 | 1.171600 |
Solvation input
| CPCM Dielectric | -0.09732820Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2126.63575271 | Eh |
| Nuclear Repulsion | 5276.60462661 | Eh |
| Electronic Energy | -7403.24037931 | Eh |
| One Electron Energy | -13423.77091774 | Eh |
| Two Electron Energy | 6020.53053843 | Eh |
| Potential Energy | -4207.02854100 | Eh |
| Kinetic Energy | 2080.39278829 | Eh |
| Virial Ratio | 2.02222800 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.00266 | 9.77472 | -0.22794 |
| y | -155.42824 | 150.29852 | -5.12972 |
| z | -46.82633 | 45.83191 | -0.99442 |
| μ [Debye] | 13.29409 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2126.63575271 | Eh |
| Dispersion correction | -0.08906541 | Eh |
| Final Single Point Energy | -2126.72481812 | Eh |
| CPCM Dielectric | -0.0973282 | Eh |
| Nuclear Repulsion | 5276.60462661 | Eh |
| Zero point vibrational energy | 0.37386904 | Eh |
| Total enthalpy | -2126.30911404 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07062073 | Eh |
| Rotational entropy | 0.01792457 | Eh |
| Translational entropy | 0.02167817 | Eh |
| Final entropy | 0.11022347 | Eh |
| Final Gibbs free energy | -2126.41933751 | Eh |
Report data
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