GENERAL INFO
| Title: | X_position,_Me_group,_Ho_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446016 |
| 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 | C2 | 1.392386 |
| C1 | H53 | 1.096102 |
| C1 | C3 | 1.419455 |
| C2 | H11 | 1.094826 |
| C2 | C4 | 1.413055 |
| C3 | C7 | 1.455513 |
| C3 | C5 | 1.424228 |
| C4 | C17 | 1.508549 |
| C4 | N6 | 1.339424 |
| C5 | C10 | 1.444501 |
| C5 | N6 | 1.348520 |
| N6 | Ho39 | 2.509646 |
| C7 | C8 | 1.394460 |
| C7 | C58 | 1.504607 |
| C8 | C9 | 1.454847 |
| C8 | C54 | 1.504616 |
| C9 | C12 | 1.419391 |
| C9 | C10 | 1.424159 |
| C10 | N13 | 1.346383 |
| C12 | H52 | 1.096073 |
| C12 | C15 | 1.392157 |
| N13 | C14 | 1.338110 |
| N13 | Ho39 | 2.545610 |
| C14 | C19 | 1.509043 |
| C14 | C15 | 1.414674 |
| C15 | H16 | 1.094020 |
| C17 | O18 | 1.267632 |
| C17 | N21 | 1.340963 |
| O18 | Ho39 | 2.410322 |
| C19 | O20 | 1.267581 |
| C19 | N22 | 1.342475 |
| O20 | Ho39 | 2.393303 |
| N21 | C27 | 1.461659 |
| N21 | C23 | 1.461890 |
| N22 | C31 | 1.462214 |
| N22 | C35 | 1.462408 |
| C23 | H26 | 1.104585 |
| C23 | H25 | 1.100246 |
| C23 | H24 | 1.107057 |
| C27 | H29 | 1.103994 |
| C27 | H28 | 1.100239 |
| C27 | H30 | 1.107773 |
| C31 | H34 | 1.104142 |
| C31 | H33 | 1.107175 |
| C31 | H32 | 1.100541 |
| C35 | H36 | 1.107632 |
| C35 | H38 | 1.100026 |
| C35 | H37 | 1.104491 |
| Ho39 | O51 | 2.515642 |
| Ho39 | O50 | 2.545504 |
| Ho39 | O42 | 2.500225 |
| Ho39 | O43 | 2.508163 |
| Ho39 | O47 | 2.557629 |
| Ho39 | O46 | 2.511091 |
| N40 | O42 | 1.278440 |
| N40 | O43 | 1.277992 |
| N40 | O41 | 1.232843 |
| N44 | O47 | 1.274363 |
| N44 | O45 | 1.233865 |
| N44 | O46 | 1.279973 |
| N48 | O49 | 1.234288 |
| N48 | O50 | 1.276460 |
| N48 | O51 | 1.278435 |
| C54 | H56 | 1.108634 |
| C54 | H57 | 1.107765 |
| C54 | H55 | 1.098744 |
| C58 | H59 | 1.108631 |
| C58 | H61 | 1.107763 |
| C58 | H60 | 1.098748 |
Solvation input
| CPCM Dielectric | -0.09667315Eh |
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 | -2020.37768698 | Eh |
| Nuclear Repulsion | 5077.93441139 | Eh |
| Electronic Energy | -7098.31209837 | Eh |
| One Electron Energy | -12889.36596567 | Eh |
| Two Electron Energy | 5791.05386731 | Eh |
| Potential Energy | -3995.47271502 | Eh |
| Kinetic Energy | 1975.09502804 | Eh |
| Virial Ratio | 2.02292683 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -119.99480 | 114.16961 | -5.82519 |
| y | -129.78693 | 121.90665 | -7.88028 |
| z | 0.31079 | 0.27880 | 0.58959 |
| μ [Debye] | 24.95357 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2020.37768698 | Eh |
| Dispersion correction | -0.09089747 | Eh |
| Final Single Point Energy | -2020.46858444 | Eh |
| CPCM Dielectric | -0.09667315 | Eh |
| Nuclear Repulsion | 5077.93441139 | Eh |
| Zero point vibrational energy | 0.43129253 | Eh |
| Total enthalpy | -2019.99615379 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06865602 | Eh |
| Rotational entropy | 0.01777522 | Eh |
| Translational entropy | 0.02162994 | Eh |
| Final entropy | 0.10806118 | Eh |
| Final Gibbs free energy | -2020.10421496 | Eh |
Report data
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