GENERAL INFO
| Title: | Y_position,_CN_group,_Nd_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445888 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16N9NdO11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.429534 |
| C1 | C56 | 1.433763 |
| C1 | C2 | 1.399156 |
| C2 | C4 | 1.411818 |
| C2 | H11 | 1.095203 |
| C3 | C5 | 1.427294 |
| C3 | C7 | 1.433740 |
| C4 | N6 | 1.337750 |
| C4 | C19 | 1.511913 |
| C5 | C10 | 1.451009 |
| C5 | N6 | 1.348340 |
| N6 | Nd41 | 2.655652 |
| C7 | C8 | 1.375888 |
| C7 | H12 | 1.098119 |
| C8 | H13 | 1.097977 |
| C8 | C9 | 1.433397 |
| C9 | C10 | 1.426743 |
| C9 | C14 | 1.429459 |
| C10 | N15 | 1.346527 |
| C14 | C17 | 1.399033 |
| C14 | C54 | 1.433655 |
| N15 | C16 | 1.336376 |
| N15 | Nd41 | 2.692619 |
| C16 | C21 | 1.512167 |
| C16 | C17 | 1.413575 |
| C17 | H18 | 1.094569 |
| C19 | N23 | 1.338160 |
| C19 | O20 | 1.265207 |
| O20 | Nd41 | 2.506705 |
| C21 | O22 | 1.265288 |
| C21 | N24 | 1.340048 |
| O22 | Nd41 | 2.487710 |
| N23 | C29 | 1.461947 |
| N23 | C25 | 1.462479 |
| N24 | C37 | 1.462416 |
| N24 | C33 | 1.463081 |
| C25 | H28 | 1.104646 |
| C25 | H26 | 1.106761 |
| C25 | H27 | 1.100606 |
| C29 | H32 | 1.107516 |
| C29 | H31 | 1.103963 |
| C29 | H30 | 1.100193 |
| C33 | H35 | 1.106818 |
| C33 | H36 | 1.104326 |
| C33 | H34 | 1.100495 |
| C37 | H38 | 1.107483 |
| C37 | H39 | 1.104192 |
| C37 | H40 | 1.100141 |
| Nd41 | O44 | 2.576930 |
| Nd41 | O45 | 2.586846 |
| Nd41 | O53 | 2.604263 |
| Nd41 | O52 | 2.602496 |
| Nd41 | O48 | 2.585324 |
| Nd41 | O49 | 2.609843 |
| N42 | O44 | 1.281234 |
| N42 | O45 | 1.279968 |
| N42 | O43 | 1.230288 |
| N46 | O49 | 1.277506 |
| N46 | O47 | 1.231414 |
| N46 | O48 | 1.281193 |
| N50 | O53 | 1.278552 |
| N50 | O52 | 1.279720 |
| N50 | O51 | 1.232691 |
| C54 | N55 | 1.171589 |
| C56 | N57 | 1.171553 |
Solvation input
| CPCM Dielectric | -0.09742327Eh |
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 |
| Nd | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2121.89159270 | Eh |
| Nuclear Repulsion | 5199.00869507 | Eh |
| Electronic Energy | -7320.90028777 | Eh |
| One Electron Energy | -13260.46861681 | Eh |
| Two Electron Energy | 5939.56832904 | Eh |
| Potential Energy | -4199.83948232 | Eh |
| Kinetic Energy | 2077.94788962 | Eh |
| Virial Ratio | 2.02114764 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.08827 | 20.09291 | -0.99536 |
| y | -144.71133 | 139.08208 | -5.62925 |
| z | -42.77628 | 41.67807 | -1.09821 |
| μ [Debye] | 14.79608 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2121.8915927 | Eh |
| Dispersion correction | -0.08860604 | Eh |
| Final Single Point Energy | -2121.98019874 | Eh |
| CPCM Dielectric | -0.09742327 | Eh |
| Nuclear Repulsion | 5199.00869507 | Eh |
| Zero point vibrational energy | 0.37306791 | Eh |
| Total enthalpy | -2121.56487846 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07162691 | Eh |
| Rotational entropy | 0.01796713 | Eh |
| Translational entropy | 0.02163251 | Eh |
| Final entropy | 0.11122655 | Eh |
| Final Gibbs free energy | -2121.67610501 | Eh |
Report data
This HTML file
