GENERAL INFO
| Title: | X_position,_Me_group,_Yb_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438735 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22N7O11Yb |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.392840 |
| C1 | H53 | 1.096142 |
| C1 | C3 | 1.419435 |
| C2 | H11 | 1.094674 |
| C2 | C4 | 1.413291 |
| C3 | C7 | 1.455727 |
| C3 | C5 | 1.423604 |
| C4 | C17 | 1.508506 |
| C4 | N6 | 1.339536 |
| C5 | C10 | 1.443599 |
| C5 | N6 | 1.348137 |
| N6 | Yb39 | 2.477408 |
| C7 | C8 | 1.394820 |
| C7 | C58 | 1.504591 |
| C8 | C9 | 1.455085 |
| C8 | C54 | 1.504564 |
| C9 | C12 | 1.419444 |
| C9 | C10 | 1.423492 |
| C10 | N13 | 1.345841 |
| C12 | H52 | 1.096115 |
| C12 | C15 | 1.392665 |
| N13 | C14 | 1.337991 |
| N13 | Yb39 | 2.512485 |
| C14 | C19 | 1.509296 |
| C14 | C15 | 1.414896 |
| C15 | H16 | 1.093906 |
| C17 | O18 | 1.267806 |
| C17 | N21 | 1.340850 |
| O18 | Yb39 | 2.376867 |
| C19 | O20 | 1.267743 |
| C19 | N22 | 1.342235 |
| O20 | Yb39 | 2.362508 |
| N21 | C27 | 1.461794 |
| N21 | C23 | 1.461842 |
| N22 | C31 | 1.462227 |
| N22 | C35 | 1.462480 |
| C23 | H26 | 1.104524 |
| C23 | H25 | 1.100316 |
| C23 | H24 | 1.107085 |
| C27 | H29 | 1.103988 |
| C27 | H28 | 1.100257 |
| C27 | H30 | 1.107764 |
| C31 | H34 | 1.104014 |
| C31 | H33 | 1.107249 |
| C31 | H32 | 1.100616 |
| C35 | H38 | 1.099967 |
| C35 | H37 | 1.104574 |
| C35 | H36 | 1.107597 |
| Yb39 | N48 | 2.929562 |
| Yb39 | O51 | 2.473369 |
| Yb39 | O50 | 2.526703 |
| Yb39 | O42 | 2.473455 |
| Yb39 | N40 | 2.903157 |
| Yb39 | O43 | 2.477328 |
| Yb39 | O47 | 2.544169 |
| Yb39 | N44 | 2.941856 |
| Yb39 | O46 | 2.478241 |
| N40 | O42 | 1.277312 |
| N40 | O43 | 1.277983 |
| N40 | O41 | 1.233025 |
| N44 | O47 | 1.273081 |
| N44 | O45 | 1.234069 |
| N44 | O46 | 1.280372 |
| N48 | O50 | 1.275003 |
| N48 | O49 | 1.234179 |
| N48 | O51 | 1.279288 |
| C54 | H56 | 1.108660 |
| C54 | H57 | 1.107760 |
| C54 | H55 | 1.098760 |
| C58 | H59 | 1.108658 |
| C58 | H61 | 1.107755 |
| C58 | H60 | 1.098764 |
Solvation input
| CPCM Dielectric | -0.09656843Eh |
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 |
| Yb | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2022.12292199 | Eh |
| Nuclear Repulsion | 5101.38977333 | Eh |
| Electronic Energy | -7123.51269532 | Eh |
| One Electron Energy | -12939.23620777 | Eh |
| Two Electron Energy | 5815.72351245 | Eh |
| Potential Energy | -3998.13436070 | Eh |
| Kinetic Energy | 1976.01143872 | Eh |
| Virial Ratio | 2.02333564 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -120.28782 | 114.72726 | -5.56056 |
| y | -133.84313 | 125.98910 | -7.85403 |
| z | 0.47819 | 0.04775 | 0.52594 |
| μ [Debye] | 24.49668 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2022.12292199 | Eh |
| Dispersion correction | -0.09108046 | Eh |
| Final Single Point Energy | -2022.21400245 | Eh |
| CPCM Dielectric | -0.09656843 | Eh |
| Nuclear Repulsion | 5101.38977333 | Eh |
| Zero point vibrational energy | 0.43154107 | Eh |
| Total enthalpy | -2021.74142839 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06837757 | Eh |
| Rotational entropy | 0.01776156 | Eh |
| Translational entropy | 0.02164622 | Eh |
| Final entropy | 0.10778534 | Eh |
| Final Gibbs free energy | -2021.84921374 | Eh |
Report data
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