GENERAL INFO
| Title: | hexa-F_Tm_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467244 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C18H12F6N7O11Tm |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.413748 |
| C1 | F51 | 1.329374 |
| C1 | C2 | 1.398272 |
| C2 | C4 | 1.411611 |
| C2 | F55 | 1.334418 |
| C3 | C5 | 1.429190 |
| C3 | C7 | 1.434500 |
| C4 | N6 | 1.338151 |
| C4 | C15 | 1.510908 |
| C5 | C10 | 1.448635 |
| C5 | N6 | 1.343815 |
| N6 | Tm37 | 2.548407 |
| C7 | C8 | 1.380354 |
| C7 | F54 | 1.336785 |
| C8 | F53 | 1.337061 |
| C8 | C9 | 1.433595 |
| C9 | C11 | 1.413942 |
| C9 | C10 | 1.428919 |
| C10 | N12 | 1.340286 |
| C11 | F50 | 1.330333 |
| C11 | C14 | 1.398441 |
| N12 | C13 | 1.335021 |
| N12 | Tm37 | 2.591624 |
| C13 | C17 | 1.510638 |
| C13 | C14 | 1.413532 |
| C14 | F52 | 1.334449 |
| C15 | N19 | 1.335479 |
| C15 | O16 | 1.264814 |
| O16 | Tm37 | 2.402044 |
| C17 | O18 | 1.264842 |
| C17 | N20 | 1.337338 |
| O18 | Tm37 | 2.386898 |
| N19 | C25 | 1.462422 |
| N19 | C21 | 1.460828 |
| N20 | C33 | 1.462857 |
| N20 | C29 | 1.461704 |
| C21 | H22 | 1.104738 |
| C21 | H24 | 1.105489 |
| C21 | H23 | 1.100273 |
| C25 | H28 | 1.107445 |
| C25 | H27 | 1.103258 |
| C25 | H26 | 1.100507 |
| C29 | H31 | 1.104731 |
| C29 | H32 | 1.105180 |
| C29 | H30 | 1.100089 |
| C33 | H35 | 1.103670 |
| C33 | H34 | 1.107303 |
| C33 | H36 | 1.100436 |
| Tm37 | O41 | 2.468852 |
| Tm37 | O40 | 2.453211 |
| Tm37 | O45 | 2.512461 |
| Tm37 | O49 | 2.491645 |
| Tm37 | O48 | 2.498204 |
| Tm37 | O44 | 2.463854 |
| N38 | O39 | 1.229311 |
| N38 | O41 | 1.280038 |
| N38 | O40 | 1.279880 |
| N42 | O45 | 1.275897 |
| N42 | O43 | 1.230026 |
| N42 | O44 | 1.282266 |
| N46 | O49 | 1.277405 |
| N46 | O48 | 1.278880 |
| N46 | O47 | 1.232310 |
Solvation input
| CPCM Dielectric | -0.07591822Eh |
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 | -2537.52650379 | Eh |
| Nuclear Repulsion | 6101.59651402 | Eh |
| Electronic Energy | -8639.12301781 | Eh |
| One Electron Energy | -15654.29232743 | Eh |
| Two Electron Energy | 7015.16930962 | Eh |
| Potential Energy | -5026.67907380 | Eh |
| Kinetic Energy | 2489.15257001 | Eh |
| Virial Ratio | 2.01943390 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.18431 | 20.20245 | -0.98186 |
| y | -149.96486 | 144.01791 | -5.94694 |
| z | -43.91782 | 42.65045 | -1.26737 |
| μ [Debye] | 15.65558 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2537.52650379 | Eh |
| Dispersion correction | -0.08455693 | Eh |
| Final Single Point Energy | -2537.61106072 | Eh |
| CPCM Dielectric | -0.07591822 | Eh |
| Nuclear Repulsion | 6101.59651402 | Eh |
| Zero point vibrational energy | 0.32928388 | Eh |
| Total enthalpy | -2537.2383519 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07296268 | Eh |
| Rotational entropy | 0.0180831 | Eh |
| Translational entropy | 0.02178995 | Eh |
| Final entropy | 0.11283573 | Eh |
| Final Gibbs free energy | -2537.35118762 | Eh |
Report data
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