GENERAL INFO
| Title: | Y_position,_OMe_group,_Yb_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445953 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22N7O13Yb |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O59 | 1.335686 |
| C1 | C3 | 1.434747 |
| C1 | C2 | 1.404619 |
| C2 | C4 | 1.409344 |
| C2 | H11 | 1.092368 |
| C3 | C7 | 1.432871 |
| C3 | C5 | 1.419818 |
| C4 | N6 | 1.339328 |
| C4 | C19 | 1.511707 |
| C5 | N6 | 1.353031 |
| C5 | C10 | 1.445336 |
| N6 | Yb41 | 2.464011 |
| C7 | H12 | 1.096546 |
| C7 | C8 | 1.379805 |
| C8 | C9 | 1.432512 |
| C8 | H13 | 1.096512 |
| C9 | C14 | 1.434522 |
| C9 | C10 | 1.420056 |
| C10 | N15 | 1.350508 |
| C14 | O54 | 1.336789 |
| C14 | C17 | 1.404020 |
| N15 | Yb41 | 2.503283 |
| N15 | C16 | 1.337218 |
| C16 | C21 | 1.511706 |
| C16 | C17 | 1.411348 |
| C17 | H18 | 1.091682 |
| C19 | N23 | 1.341020 |
| C19 | O20 | 1.267097 |
| O20 | Yb41 | 2.386237 |
| C21 | O22 | 1.266942 |
| C21 | N24 | 1.342440 |
| O22 | Yb41 | 2.373931 |
| N23 | C29 | 1.461856 |
| N23 | C25 | 1.462092 |
| N24 | C33 | 1.462169 |
| N24 | C37 | 1.462563 |
| C25 | H27 | 1.100089 |
| C25 | H26 | 1.107326 |
| C25 | H28 | 1.104329 |
| C29 | H31 | 1.103850 |
| C29 | H32 | 1.107806 |
| C29 | H30 | 1.100390 |
| C33 | H36 | 1.104076 |
| C33 | H34 | 1.100416 |
| C33 | H35 | 1.107462 |
| C37 | H40 | 1.100153 |
| C37 | H39 | 1.104212 |
| C37 | H38 | 1.107708 |
| Yb41 | N50 | 2.937552 |
| Yb41 | O53 | 2.489723 |
| Yb41 | O52 | 2.526417 |
| Yb41 | O48 | 2.474711 |
| Yb41 | N46 | 2.942375 |
| Yb41 | O49 | 2.549306 |
| Yb41 | O44 | 2.473134 |
| Yb41 | N42 | 2.903965 |
| Yb41 | O45 | 2.479266 |
| N42 | O44 | 1.277596 |
| N42 | O43 | 1.233239 |
| N42 | O45 | 1.277516 |
| N46 | O49 | 1.272352 |
| N46 | O47 | 1.234758 |
| N46 | O48 | 1.280429 |
| N50 | O53 | 1.277819 |
| N50 | O52 | 1.275344 |
| N50 | O51 | 1.235047 |
| O54 | C55 | 1.438085 |
| C55 | H56 | 1.106909 |
| C55 | H58 | 1.100153 |
| C55 | H57 | 1.107035 |
| O59 | C60 | 1.438535 |
| C60 | H62 | 1.106927 |
| C60 | H63 | 1.100104 |
| C60 | H61 | 1.106836 |
Solvation input
| CPCM Dielectric | -0.10283048Eh |
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 | -2172.31177159 | Eh |
| Nuclear Repulsion | 5533.14111002 | Eh |
| Electronic Energy | -7705.45288160 | Eh |
| One Electron Energy | -14008.34333634 | Eh |
| Two Electron Energy | 6302.89045474 | Eh |
| Potential Energy | -4297.36245574 | Eh |
| Kinetic Energy | 2125.05068415 | Eh |
| Virial Ratio | 2.02223998 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.19752 | 1.20131 | 1.00379 |
| y | -180.39087 | 171.26787 | -9.12301 |
| z | -55.62581 | 53.25224 | -2.37357 |
| μ [Debye] | 24.09628 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2172.31177159 | Eh |
| Dispersion correction | -0.09224604 | Eh |
| Final Single Point Energy | -2172.40401762 | Eh |
| CPCM Dielectric | -0.10283048 | Eh |
| Nuclear Repulsion | 5533.14111002 | Eh |
| Zero point vibrational energy | 0.44087384 | Eh |
| Total enthalpy | -2171.91988926 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07295429 | Eh |
| Rotational entropy | 0.0179499 | Eh |
| Translational entropy | 0.0217087 | Eh |
| Final entropy | 0.11261288 | Eh |
| Final Gibbs free energy | -2172.03250215 | Eh |
Report data
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