GENERAL INFO
| Title: | hexa-F_Pm_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467236 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C18H12F6N7O11Pm |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.397095 |
| C1 | C3 | 1.414268 |
| C1 | F51 | 1.329456 |
| C2 | F55 | 1.334587 |
| C2 | C4 | 1.411134 |
| C3 | C5 | 1.430718 |
| C3 | C7 | 1.433877 |
| C4 | N6 | 1.337709 |
| C4 | C15 | 1.511785 |
| C5 | C10 | 1.451265 |
| C5 | N6 | 1.345191 |
| N6 | Pm37 | 2.661375 |
| C7 | C8 | 1.379585 |
| C7 | F54 | 1.336879 |
| C8 | F53 | 1.337153 |
| C8 | C9 | 1.433144 |
| C9 | C11 | 1.414232 |
| C9 | C10 | 1.430488 |
| C10 | N12 | 1.342362 |
| C11 | F50 | 1.330227 |
| C11 | C14 | 1.397331 |
| N12 | C13 | 1.335596 |
| N12 | Pm37 | 2.695404 |
| C13 | C17 | 1.511620 |
| C13 | C14 | 1.412794 |
| C14 | F52 | 1.334627 |
| C15 | N19 | 1.335816 |
| C15 | O16 | 1.264533 |
| O16 | Pm37 | 2.503470 |
| C17 | O18 | 1.264848 |
| C17 | N20 | 1.337374 |
| O18 | Pm37 | 2.483103 |
| N19 | C25 | 1.462099 |
| N19 | C21 | 1.460809 |
| N20 | C33 | 1.462759 |
| N20 | C29 | 1.461298 |
| C21 | H22 | 1.104826 |
| C21 | H24 | 1.105443 |
| C21 | H23 | 1.100416 |
| C25 | H28 | 1.107445 |
| C25 | H27 | 1.103477 |
| C25 | H26 | 1.100534 |
| C29 | H30 | 1.100316 |
| C29 | H32 | 1.105225 |
| C29 | H31 | 1.104830 |
| C33 | H34 | 1.107322 |
| C33 | H35 | 1.103801 |
| C33 | H36 | 1.100272 |
| Pm37 | O41 | 2.565302 |
| Pm37 | O40 | 2.555121 |
| Pm37 | O45 | 2.589763 |
| Pm37 | O49 | 2.585469 |
| Pm37 | O48 | 2.583507 |
| Pm37 | O44 | 2.561139 |
| N38 | O39 | 1.229429 |
| N38 | O41 | 1.280400 |
| N38 | O40 | 1.281602 |
| N42 | O43 | 1.230533 |
| N42 | O45 | 1.277062 |
| N42 | O44 | 1.282219 |
| N46 | O49 | 1.278545 |
| N46 | O48 | 1.280006 |
| N46 | O47 | 1.232121 |
Solvation input
| CPCM Dielectric | -0.07602227Eh |
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 |
| Pm | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2532.81430907 | Eh |
| Nuclear Repulsion | 6025.64604542 | Eh |
| Electronic Energy | -8558.46035450 | Eh |
| One Electron Energy | -15494.30155998 | Eh |
| Two Electron Energy | 6935.84120548 | Eh |
| Potential Energy | -5019.53554701 | Eh |
| Kinetic Energy | 2486.72123793 | Eh |
| Virial Ratio | 2.01853568 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.73647 | 29.10310 | -1.63337 |
| y | -133.56771 | 127.21974 | -6.34796 |
| z | -38.20823 | 36.81426 | -1.39397 |
| μ [Debye] | 17.03340 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2532.81430907 | Eh |
| Dispersion correction | -0.08389874 | Eh |
| Final Single Point Energy | -2532.89820781 | Eh |
| CPCM Dielectric | -0.07602227 | Eh |
| Nuclear Repulsion | 6025.64604542 | Eh |
| Zero point vibrational energy | 0.32830869 | Eh |
| Total enthalpy | -2532.52598292 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07431322 | Eh |
| Rotational entropy | 0.01811822 | Eh |
| Translational entropy | 0.02174611 | Eh |
| Final entropy | 0.11417755 | Eh |
| Final Gibbs free energy | -2532.64016046 | Eh |
Report data
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