GENERAL INFO
| Title: | tetra-Me_Ho_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467167 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C22H26HoN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.437513 |
| C1 | C64 | 1.505571 |
| C1 | C2 | 1.401175 |
| C2 | H51 | 1.095989 |
| C2 | C4 | 1.405980 |
| C3 | C5 | 1.428886 |
| C3 | C7 | 1.456683 |
| C4 | N6 | 1.338628 |
| C4 | C15 | 1.506300 |
| C5 | N6 | 1.349922 |
| C5 | C10 | 1.450526 |
| N6 | Ho37 | 2.504160 |
| C7 | C60 | 1.507888 |
| C7 | C8 | 1.397738 |
| C8 | C9 | 1.455114 |
| C8 | C56 | 1.508685 |
| C9 | C10 | 1.428371 |
| C9 | C11 | 1.436906 |
| C10 | N12 | 1.347629 |
| C11 | C14 | 1.400674 |
| C11 | C52 | 1.506091 |
| N12 | C13 | 1.337508 |
| N12 | Ho37 | 2.539204 |
| C13 | C17 | 1.505774 |
| C13 | C14 | 1.407756 |
| C14 | H50 | 1.095381 |
| C15 | N19 | 1.341268 |
| C15 | O16 | 1.267376 |
| O16 | Ho37 | 2.398958 |
| C17 | O18 | 1.267384 |
| C17 | N20 | 1.342880 |
| O18 | Ho37 | 2.386435 |
| N19 | C25 | 1.461297 |
| N19 | C21 | 1.461631 |
| N20 | C33 | 1.461768 |
| N20 | C29 | 1.461974 |
| C21 | H23 | 1.100185 |
| C21 | H24 | 1.104671 |
| C21 | H22 | 1.107078 |
| C25 | H27 | 1.104005 |
| C25 | H28 | 1.107719 |
| C25 | H26 | 1.100363 |
| C29 | H30 | 1.100346 |
| C29 | H32 | 1.104424 |
| C29 | H31 | 1.107139 |
| C33 | H35 | 1.104617 |
| C33 | H36 | 1.100033 |
| C33 | H34 | 1.107647 |
| Ho37 | O44 | 2.506176 |
| Ho37 | O49 | 2.522869 |
| Ho37 | O48 | 2.548256 |
| Ho37 | O45 | 2.560519 |
| Ho37 | O40 | 2.511030 |
| Ho37 | O41 | 2.511751 |
| N38 | O40 | 1.277229 |
| N38 | O39 | 1.233867 |
| N38 | O41 | 1.277960 |
| N42 | O44 | 1.280138 |
| N42 | O45 | 1.273661 |
| N42 | O43 | 1.234548 |
| N46 | O49 | 1.277982 |
| N46 | O48 | 1.276117 |
| N46 | O47 | 1.234879 |
| C52 | H53 | 1.104429 |
| C52 | H55 | 1.102788 |
| C52 | H54 | 1.107773 |
| C56 | H58 | 1.104607 |
| C56 | H57 | 1.098236 |
| C56 | H59 | 1.108400 |
| C60 | H63 | 1.099715 |
| C60 | H62 | 1.102898 |
| C60 | H61 | 1.108482 |
| C64 | H67 | 1.104207 |
| C64 | H65 | 1.102713 |
| C64 | H66 | 1.107417 |
Solvation input
| CPCM Dielectric | -0.10119166Eh |
Parameters: |
|
| Epsilon | 80.4000 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| N | 1.8600 |
| O | 1.8240 |
| H | 1.3200 |
| Ho | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2098.83520312 | Eh |
| Nuclear Repulsion | 5521.84959113 | Eh |
| Electronic Energy | -7620.68479426 | Eh |
| One Electron Energy | -13880.99242271 | Eh |
| Two Electron Energy | 6260.30762846 | Eh |
| Potential Energy | -4151.32008197 | Eh |
| Kinetic Energy | 2052.48487884 | Eh |
| Virial Ratio | 2.02258254 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.51053 | -10.82647 | 1.68406 |
| y | -206.79620 | 196.57998 | -10.21622 |
| z | -65.07400 | 62.36530 | -2.70869 |
| μ [Debye] | 27.20367 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2098.83520312 | Eh |
| Dispersion correction | -0.10001742 | Eh |
| Final Single Point Energy | -2098.93522054 | Eh |
| CPCM Dielectric | -0.10119166 | Eh |
| Nuclear Repulsion | 5521.84959113 | Eh |
| Zero point vibrational energy | 0.48402372 | Eh |
| Total enthalpy | -2098.40658028 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07513553 | Eh |
| Rotational entropy | 0.01792672 | Eh |
| Translational entropy | 0.02168548 | Eh |
| Final entropy | 0.11474774 | Eh |
| Final Gibbs free energy | -2098.52132802 | Eh |
Report data
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