GENERAL INFO
| Title: | Y_position,_Me_group,_Ce_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438346 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22CeN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.431542 |
| C1 | C58 | 1.498672 |
| C1 | C2 | 1.397682 |
| C2 | C4 | 1.411044 |
| C2 | H11 | 1.096028 |
| C3 | C7 | 1.436524 |
| C3 | C5 | 1.427264 |
| C4 | N6 | 1.338255 |
| C4 | C19 | 1.509878 |
| C5 | C10 | 1.451475 |
| C5 | N6 | 1.352056 |
| N6 | Ce41 | 2.647357 |
| C7 | C8 | 1.376451 |
| C7 | H12 | 1.096711 |
| C8 | H13 | 1.096647 |
| C8 | C9 | 1.436201 |
| C9 | C10 | 1.427093 |
| C9 | C14 | 1.431279 |
| C10 | N15 | 1.350539 |
| C14 | C17 | 1.397356 |
| C14 | C54 | 1.498974 |
| N15 | C16 | 1.337129 |
| N15 | Ce41 | 2.680290 |
| C16 | C21 | 1.509922 |
| C16 | C17 | 1.412899 |
| C17 | H18 | 1.095501 |
| C19 | N23 | 1.340611 |
| C19 | O20 | 1.266934 |
| O20 | Ce41 | 2.542232 |
| C21 | O22 | 1.267203 |
| C21 | N24 | 1.342329 |
| O22 | Ce41 | 2.524575 |
| N23 | C29 | 1.461320 |
| N23 | C25 | 1.461813 |
| N24 | C37 | 1.461850 |
| N24 | C33 | 1.462471 |
| C25 | H26 | 1.106873 |
| C25 | H28 | 1.104934 |
| C25 | H27 | 1.100194 |
| C29 | H31 | 1.104131 |
| C29 | H32 | 1.107776 |
| C29 | H30 | 1.100312 |
| C33 | H35 | 1.106910 |
| C33 | H36 | 1.104733 |
| C33 | H34 | 1.100042 |
| C37 | H38 | 1.107742 |
| C37 | H39 | 1.104250 |
| C37 | H40 | 1.100326 |
| Ce41 | O44 | 2.625681 |
| Ce41 | O45 | 2.637665 |
| Ce41 | O53 | 2.664324 |
| Ce41 | O52 | 2.652692 |
| Ce41 | O48 | 2.635027 |
| Ce41 | O49 | 2.655472 |
| N42 | O44 | 1.280778 |
| N42 | O43 | 1.232558 |
| N42 | O45 | 1.278477 |
| N46 | O48 | 1.279748 |
| N46 | O49 | 1.276404 |
| N46 | O47 | 1.234109 |
| N50 | O53 | 1.277189 |
| N50 | O52 | 1.278891 |
| N50 | O51 | 1.235165 |
| C54 | H57 | 1.102333 |
| C54 | H56 | 1.107764 |
| C54 | H55 | 1.108142 |
| C58 | H61 | 1.102247 |
| C58 | H59 | 1.107896 |
| C58 | H60 | 1.107981 |
Solvation input
| CPCM Dielectric | -0.09696439Eh |
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 |
| Ce | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2014.96516544 | Eh |
| Nuclear Repulsion | 4989.91394907 | Eh |
| Electronic Energy | -7004.87911451 | Eh |
| One Electron Energy | -12704.09282420 | Eh |
| Two Electron Energy | 5699.21370969 | Eh |
| Potential Energy | -3987.26858015 | Eh |
| Kinetic Energy | 1972.30341472 | Eh |
| Virial Ratio | 2.02163042 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.18023 | 21.77184 | -0.40839 |
| y | -151.04201 | 140.78000 | -10.26200 |
| z | -44.90493 | 42.39264 | -2.51229 |
| μ [Debye] | 26.87429 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.96516544 | Eh |
| Dispersion correction | -0.09069473 | Eh |
| Final Single Point Energy | -2015.05586017 | Eh |
| CPCM Dielectric | -0.09696439 | Eh |
| Nuclear Repulsion | 4989.91394907 | Eh |
| Zero point vibrational energy | 0.43001237 | Eh |
| Total enthalpy | -2014.58398711 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07079919 | Eh |
| Rotational entropy | 0.01781947 | Eh |
| Translational entropy | 0.02157893 | Eh |
| Final entropy | 0.11019759 | Eh |
| Final Gibbs free energy | -2014.6941847 | Eh |
Report data
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