GENERAL INFO
| Title: | tetra-F_Tm_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467229 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C18H14F4N7O11Tm |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.419035 |
| C1 | F51 | 1.336436 |
| C1 | C2 | 1.387577 |
| C2 | H55 | 1.095049 |
| C2 | C4 | 1.411089 |
| C3 | C5 | 1.428767 |
| C3 | C7 | 1.432191 |
| C4 | N6 | 1.338490 |
| C4 | C15 | 1.511104 |
| C5 | C10 | 1.448767 |
| C5 | N6 | 1.346485 |
| N6 | Tm37 | 2.514046 |
| C7 | C8 | 1.381172 |
| C7 | F53 | 1.338391 |
| C8 | F52 | 1.338670 |
| C8 | C9 | 1.431417 |
| C9 | C11 | 1.418859 |
| C9 | C10 | 1.428664 |
| C10 | N12 | 1.343619 |
| C11 | F50 | 1.337461 |
| C11 | C14 | 1.387275 |
| N12 | C13 | 1.336180 |
| N12 | Tm37 | 2.560983 |
| C13 | C17 | 1.511270 |
| C13 | C14 | 1.413238 |
| C14 | H54 | 1.094243 |
| C15 | N19 | 1.338416 |
| C15 | O16 | 1.265630 |
| O16 | Tm37 | 2.388171 |
| C17 | O18 | 1.265799 |
| C17 | N20 | 1.340158 |
| O18 | Tm37 | 2.369993 |
| N19 | C25 | 1.462031 |
| N19 | C21 | 1.462180 |
| N20 | C29 | 1.462614 |
| N20 | C33 | 1.462849 |
| C21 | H24 | 1.104401 |
| C21 | H22 | 1.106973 |
| C21 | H23 | 1.100124 |
| C25 | H28 | 1.107580 |
| C25 | H27 | 1.103804 |
| C25 | H26 | 1.100354 |
| C29 | H32 | 1.103869 |
| C29 | H30 | 1.100581 |
| C29 | H31 | 1.107168 |
| C33 | H36 | 1.099924 |
| C33 | H35 | 1.104255 |
| C33 | H34 | 1.107454 |
| Tm37 | O45 | 2.526966 |
| Tm37 | O49 | 2.492501 |
| Tm37 | O48 | 2.515942 |
| Tm37 | O44 | 2.475423 |
| Tm37 | O41 | 2.478391 |
| Tm37 | O40 | 2.466934 |
| N38 | O41 | 1.279133 |
| N38 | O39 | 1.231015 |
| N38 | O40 | 1.278791 |
| N42 | O45 | 1.275246 |
| N42 | O43 | 1.231762 |
| N42 | O44 | 1.281037 |
| N46 | O49 | 1.277804 |
| N46 | O48 | 1.277353 |
| N46 | O47 | 1.233391 |
Solvation input
| CPCM Dielectric | -0.08764297Eh |
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 |
| Tm | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2339.38671502 | Eh |
| Nuclear Repulsion | 5573.96180842 | Eh |
| Electronic Energy | -7913.34852344 | Eh |
| One Electron Energy | -14325.99767382 | Eh |
| Two Electron Energy | 6412.64915038 | Eh |
| Potential Energy | -4631.60950812 | Eh |
| Kinetic Energy | 2292.22279310 | Eh |
| Virial Ratio | 2.02057563 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.63604 | 10.77061 | 0.13457 |
| y | -145.15380 | 139.07386 | -6.07994 |
| z | -43.70836 | 42.37497 | -1.33339 |
| μ [Debye] | 15.82495 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2339.38671502 | Eh |
| Dispersion correction | -0.08352101 | Eh |
| Final Single Point Energy | -2339.47023603 | Eh |
| CPCM Dielectric | -0.08764297 | Eh |
| Nuclear Repulsion | 5573.96180842 | Eh |
| Zero point vibrational energy | 0.3448667 | Eh |
| Total enthalpy | -2339.0836419 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07035423 | Eh |
| Rotational entropy | 0.017962 | Eh |
| Translational entropy | 0.02172352 | Eh |
| Final entropy | 0.11003975 | Eh |
| Final Gibbs free energy | -2339.19368165 | Eh |
Report data
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