GENERAL INFO
| Title: | Y_position,_F_group,_Tm_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438262 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C18H16F2N7O11Tm |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.416548 |
| C1 | F54 | 1.339938 |
| C1 | C2 | 1.388447 |
| C2 | H11 | 1.094742 |
| C2 | C4 | 1.413019 |
| C3 | C7 | 1.435670 |
| C3 | C5 | 1.425226 |
| C4 | N6 | 1.338963 |
| C4 | C19 | 1.511963 |
| C5 | N6 | 1.348448 |
| C5 | C10 | 1.446037 |
| N6 | Tm41 | 2.501084 |
| C7 | C8 | 1.376795 |
| C7 | H12 | 1.096914 |
| C8 | H13 | 1.096914 |
| C8 | C9 | 1.435342 |
| C9 | C14 | 1.416604 |
| C9 | C10 | 1.425267 |
| C10 | N15 | 1.345789 |
| C14 | F55 | 1.340939 |
| C14 | C17 | 1.388106 |
| N15 | C16 | 1.336653 |
| N15 | Tm41 | 2.545657 |
| C16 | C21 | 1.512162 |
| C16 | C17 | 1.415100 |
| C17 | H18 | 1.094122 |
| C19 | N23 | 1.339375 |
| C19 | O20 | 1.265913 |
| O20 | Tm41 | 2.392138 |
| C21 | N24 | 1.340894 |
| C21 | O22 | 1.265936 |
| O22 | Tm41 | 2.378019 |
| N23 | C29 | 1.462047 |
| N23 | C25 | 1.462152 |
| N24 | C37 | 1.462784 |
| N24 | C33 | 1.462424 |
| C25 | H28 | 1.104298 |
| C25 | H26 | 1.107125 |
| C25 | H27 | 1.100104 |
| C29 | H32 | 1.107649 |
| C29 | H31 | 1.103825 |
| C29 | H30 | 1.100342 |
| C33 | H34 | 1.100526 |
| C33 | H36 | 1.103905 |
| C33 | H35 | 1.107256 |
| C37 | H40 | 1.100035 |
| C37 | H39 | 1.104205 |
| C37 | H38 | 1.107552 |
| Tm41 | O49 | 2.533974 |
| Tm41 | O53 | 2.495227 |
| Tm41 | O52 | 2.518753 |
| Tm41 | O48 | 2.478967 |
| Tm41 | O45 | 2.481480 |
| Tm41 | O44 | 2.471796 |
| N42 | O45 | 1.278611 |
| N42 | O43 | 1.231683 |
| N42 | O44 | 1.278506 |
| N46 | O47 | 1.232684 |
| N46 | O49 | 1.274635 |
| N46 | O48 | 1.280622 |
| N50 | O53 | 1.277724 |
| N50 | O52 | 1.276990 |
| N50 | O51 | 1.233824 |
Solvation input
| CPCM Dielectric | -0.08958822Eh |
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 |
| Tm | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2141.23748677 | Eh |
| Nuclear Repulsion | 5111.41601710 | Eh |
| Electronic Energy | -7252.65350387 | Eh |
| One Electron Energy | -13127.70973245 | Eh |
| Two Electron Energy | 5875.05622858 | Eh |
| Potential Energy | -4236.52523965 | Eh |
| Kinetic Energy | 2095.28775287 | Eh |
| Virial Ratio | 2.02193004 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.23534 | 9.69758 | 0.46224 |
| y | -130.14943 | 122.63641 | -7.51302 |
| z | -39.64312 | 37.83008 | -1.81304 |
| μ [Debye] | 19.67986 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2141.23748677 | Eh |
| Dispersion correction | -0.08291428 | Eh |
| Final Single Point Energy | -2141.32040105 | Eh |
| CPCM Dielectric | -0.08958822 | Eh |
| Nuclear Repulsion | 5111.4160171 | Eh |
| Zero point vibrational energy | 0.36144074 | Eh |
| Total enthalpy | -2140.9192714 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06624782 | Eh |
| Rotational entropy | 0.01777965 | Eh |
| Translational entropy | 0.02165382 | Eh |
| Final entropy | 0.10568129 | Eh |
| Final Gibbs free energy | -2141.02495269 | Eh |
Report data
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