GENERAL INFO
| Title: | tetra-F_Ho_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467182 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C18H14F4HoN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.419242 |
| C1 | F51 | 1.336380 |
| C1 | C2 | 1.387431 |
| C2 | H55 | 1.095425 |
| C2 | C4 | 1.410912 |
| C3 | C5 | 1.429169 |
| C3 | C7 | 1.432069 |
| C4 | N6 | 1.338331 |
| C4 | C15 | 1.510780 |
| C5 | C10 | 1.449254 |
| C5 | N6 | 1.346693 |
| N6 | Ho37 | 2.541327 |
| C7 | C8 | 1.380992 |
| C7 | F53 | 1.338418 |
| C8 | F52 | 1.338716 |
| C8 | C9 | 1.431297 |
| C9 | C11 | 1.418869 |
| C9 | C10 | 1.429070 |
| C10 | N12 | 1.344025 |
| C11 | F50 | 1.337462 |
| C11 | C14 | 1.386986 |
| N12 | C13 | 1.336256 |
| N12 | Ho37 | 2.587729 |
| C13 | C17 | 1.511170 |
| C13 | C14 | 1.413135 |
| C14 | H54 | 1.094342 |
| C15 | N19 | 1.338123 |
| C15 | O16 | 1.265594 |
| O16 | Ho37 | 2.413865 |
| C17 | O18 | 1.265726 |
| C17 | N20 | 1.340276 |
| O18 | Ho37 | 2.391921 |
| N19 | C25 | 1.462009 |
| N19 | C21 | 1.462207 |
| N20 | C29 | 1.462692 |
| N20 | C33 | 1.462747 |
| C21 | H24 | 1.104566 |
| C21 | H22 | 1.106841 |
| C21 | H23 | 1.100198 |
| C25 | H28 | 1.107552 |
| C25 | H27 | 1.103809 |
| C25 | H26 | 1.100344 |
| C29 | H32 | 1.103917 |
| C29 | H30 | 1.100587 |
| C29 | H31 | 1.107102 |
| C33 | H35 | 1.104309 |
| C33 | H36 | 1.099892 |
| C33 | H34 | 1.107439 |
| Ho37 | O45 | 2.534405 |
| Ho37 | O49 | 2.521618 |
| Ho37 | O48 | 2.528144 |
| Ho37 | O44 | 2.495685 |
| Ho37 | O41 | 2.497376 |
| Ho37 | O40 | 2.485287 |
| N38 | O41 | 1.279287 |
| N38 | O39 | 1.230723 |
| N38 | O40 | 1.279590 |
| N42 | O45 | 1.276099 |
| N42 | O43 | 1.231409 |
| N42 | O44 | 1.280992 |
| N46 | O49 | 1.277097 |
| N46 | O48 | 1.278404 |
| N46 | O47 | 1.233398 |
Solvation input
| CPCM Dielectric | -0.08751636Eh |
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 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2338.22284310 | Eh |
| Nuclear Repulsion | 5556.91600476 | Eh |
| Electronic Energy | -7895.13884786 | Eh |
| One Electron Energy | -14289.94789574 | Eh |
| Two Electron Energy | 6394.80904788 | Eh |
| Potential Energy | -4629.82950512 | Eh |
| Kinetic Energy | 2291.60666202 | Eh |
| Virial Ratio | 2.02034214 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.92874 | 13.80778 | -0.12096 |
| y | -143.54815 | 137.30395 | -6.24420 |
| z | -42.73245 | 41.39103 | -1.34142 |
| μ [Debye] | 16.23652 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2338.2228431 | Eh |
| Dispersion correction | -0.08347413 | Eh |
| Final Single Point Energy | -2338.30631723 | Eh |
| CPCM Dielectric | -0.08751636 | Eh |
| Nuclear Repulsion | 5556.91600476 | Eh |
| Zero point vibrational energy | 0.34479086 | Eh |
| Total enthalpy | -2337.91978987 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07003935 | Eh |
| Rotational entropy | 0.01797096 | Eh |
| Translational entropy | 0.02171593 | Eh |
| Final entropy | 0.10972625 | Eh |
| Final Gibbs free energy | -2338.02951612 | Eh |
Report data
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