GENERAL INFO
| Title: | Y_position,_H_group,_Lu_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445922 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C18H18LuN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H55 | 1.098653 |
| C1 | C3 | 1.416868 |
| C1 | C2 | 1.392527 |
| C2 | H11 | 1.094391 |
| C2 | C4 | 1.416484 |
| C3 | C7 | 1.439746 |
| C3 | C5 | 1.425736 |
| C4 | N6 | 1.339045 |
| C4 | C19 | 1.510788 |
| C5 | N6 | 1.348003 |
| C5 | C10 | 1.445056 |
| N6 | Lu41 | 2.468130 |
| C7 | H12 | 1.098526 |
| C7 | C8 | 1.376446 |
| C8 | H13 | 1.098542 |
| C8 | C9 | 1.439363 |
| C9 | C10 | 1.425573 |
| C9 | C14 | 1.417006 |
| C10 | N15 | 1.345733 |
| C14 | H54 | 1.098640 |
| C14 | C17 | 1.392379 |
| N15 | C16 | 1.337087 |
| N15 | Lu41 | 2.505038 |
| C16 | C21 | 1.510856 |
| C16 | C17 | 1.418136 |
| C17 | H18 | 1.093929 |
| C19 | N23 | 1.340368 |
| C19 | O20 | 1.267375 |
| O20 | Lu41 | 2.368691 |
| C21 | O22 | 1.267179 |
| C21 | N24 | 1.341569 |
| O22 | Lu41 | 2.357522 |
| N23 | C29 | 1.461933 |
| N23 | C25 | 1.462014 |
| N24 | C37 | 1.462604 |
| N24 | C33 | 1.462014 |
| C25 | H28 | 1.104325 |
| C25 | H26 | 1.107148 |
| C25 | H27 | 1.100188 |
| C29 | H32 | 1.107774 |
| C29 | H31 | 1.103868 |
| C29 | H30 | 1.100332 |
| C33 | H34 | 1.100431 |
| C33 | H36 | 1.104071 |
| C33 | H35 | 1.107278 |
| C37 | H40 | 1.100238 |
| C37 | H39 | 1.104082 |
| C37 | H38 | 1.107708 |
| Lu41 | O49 | 2.547581 |
| Lu41 | O53 | 2.460101 |
| Lu41 | O52 | 2.524113 |
| Lu41 | O48 | 2.462304 |
| Lu41 | O45 | 2.467628 |
| Lu41 | O44 | 2.462449 |
| N42 | O45 | 1.278355 |
| N42 | O43 | 1.232617 |
| N42 | O44 | 1.277056 |
| N46 | O47 | 1.233952 |
| N46 | O49 | 1.272513 |
| N46 | O48 | 1.280900 |
| N50 | O53 | 1.279814 |
| N50 | O52 | 1.274286 |
| N50 | O51 | 1.234116 |
Solvation input
| CPCM Dielectric | -0.09516666Eh |
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 |
| Lu | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1944.23443461 | Eh |
| Nuclear Repulsion | 4698.43520532 | Eh |
| Electronic Energy | -6642.66963993 | Eh |
| One Electron Energy | -12030.62047593 | Eh |
| Two Electron Energy | 5387.95083600 | Eh |
| Potential Energy | -3843.17275146 | Eh |
| Kinetic Energy | 1898.93831685 | Eh |
| Virial Ratio | 2.02385339 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.73689 | 9.61764 | 0.88075 |
| y | -118.10457 | 109.56987 | -8.53470 |
| z | -35.91040 | 33.69013 | -2.22027 |
| μ [Debye] | 22.52704 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1944.23443461 | Eh |
| Dispersion correction | -0.08324584 | Eh |
| Final Single Point Energy | -1944.31768045 | Eh |
| CPCM Dielectric | -0.09516666 | Eh |
| Nuclear Repulsion | 4698.43520532 | Eh |
| Zero point vibrational energy | 0.37782536 | Eh |
| Total enthalpy | -1943.90218256 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06225385 | Eh |
| Rotational entropy | 0.01755675 | Eh |
| Translational entropy | 0.02159308 | Eh |
| Final entropy | 0.10140368 | Eh |
| Final Gibbs free energy | -1944.00358623 | Eh |
Report data
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