GENERAL INFO
| Title: | Y_position,_Me_group,_Ho_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438328 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22HoN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.431106 |
| C1 | C54 | 1.498548 |
| C1 | C2 | 1.398963 |
| C2 | H11 | 1.095535 |
| C2 | C4 | 1.411550 |
| C3 | C7 | 1.437581 |
| C3 | C5 | 1.425152 |
| C4 | N6 | 1.338362 |
| C4 | C19 | 1.509198 |
| C5 | N6 | 1.350278 |
| C5 | C10 | 1.448062 |
| N6 | Ho41 | 2.512133 |
| C7 | C8 | 1.377499 |
| C7 | H12 | 1.096852 |
| C8 | H13 | 1.096776 |
| C8 | C9 | 1.437038 |
| C9 | C10 | 1.424914 |
| C9 | C14 | 1.430839 |
| C10 | N15 | 1.347908 |
| C14 | C17 | 1.398606 |
| C14 | C58 | 1.498976 |
| N15 | C16 | 1.336529 |
| N15 | Ho41 | 2.553598 |
| C16 | C21 | 1.509530 |
| C16 | C17 | 1.413781 |
| C17 | H18 | 1.094577 |
| C19 | N23 | 1.340449 |
| C19 | O20 | 1.267055 |
| O20 | Ho41 | 2.419806 |
| C21 | O22 | 1.267272 |
| C21 | N24 | 1.342348 |
| O22 | Ho41 | 2.400078 |
| N23 | C29 | 1.461371 |
| N23 | C25 | 1.461766 |
| N24 | C33 | 1.462151 |
| N24 | C37 | 1.462167 |
| C25 | H26 | 1.106973 |
| C25 | H28 | 1.104775 |
| C25 | H27 | 1.100040 |
| C29 | H31 | 1.103959 |
| C29 | H32 | 1.107802 |
| C29 | H30 | 1.100436 |
| C33 | H34 | 1.100389 |
| C33 | H36 | 1.104266 |
| C33 | H35 | 1.107160 |
| C37 | H39 | 1.104353 |
| C37 | H40 | 1.100057 |
| C37 | H38 | 1.107696 |
| Ho41 | O53 | 2.536758 |
| Ho41 | O52 | 2.540368 |
| Ho41 | O48 | 2.505521 |
| Ho41 | O49 | 2.547304 |
| Ho41 | O44 | 2.495840 |
| Ho41 | O45 | 2.504928 |
| N42 | O44 | 1.278979 |
| N42 | O43 | 1.232238 |
| N42 | O45 | 1.278241 |
| N46 | O47 | 1.233394 |
| N46 | O49 | 1.274950 |
| N46 | O48 | 1.280008 |
| N50 | O53 | 1.276224 |
| N50 | O52 | 1.277585 |
| N50 | O51 | 1.234995 |
| C54 | H57 | 1.102228 |
| C54 | H55 | 1.107939 |
| C54 | H56 | 1.107864 |
| C58 | H61 | 1.102354 |
| C58 | H60 | 1.107828 |
| C58 | H59 | 1.108057 |
Solvation input
| CPCM Dielectric | -0.09751845Eh |
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 |
| Ho | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2020.38536092 | Eh |
| Nuclear Repulsion | 5078.96988117 | Eh |
| Electronic Energy | -7099.35524209 | Eh |
| One Electron Energy | -12891.61656815 | Eh |
| Two Electron Energy | 5792.26132606 | Eh |
| Potential Energy | -3995.49711831 | Eh |
| Kinetic Energy | 1975.11175739 | Eh |
| Virial Ratio | 2.02292205 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.28136 | 10.70151 | 0.42015 |
| y | -158.59049 | 148.87347 | -9.71702 |
| z | -47.83888 | 45.39072 | -2.44816 |
| μ [Debye] | 25.49291 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2020.38536092 | Eh |
| Dispersion correction | -0.0904338 | Eh |
| Final Single Point Energy | -2020.47579472 | Eh |
| CPCM Dielectric | -0.09751845 | Eh |
| Nuclear Repulsion | 5078.96988117 | Eh |
| Zero point vibrational energy | 0.4309571 | Eh |
| Total enthalpy | -2020.00350978 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06928032 | Eh |
| Rotational entropy | 0.01776448 | Eh |
| Translational entropy | 0.02162994 | Eh |
| Final entropy | 0.10867474 | Eh |
| Final Gibbs free energy | -2020.11218452 | Eh |
Report data
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