GENERAL INFO
| Title: | Y_position,_CF3_group,_Tm_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438230 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16F6N7O11Tm |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.426033 |
| C1 | C54 | 1.518898 |
| C1 | C2 | 1.390550 |
| C2 | H11 | 1.093559 |
| C2 | C4 | 1.413845 |
| C3 | C7 | 1.437835 |
| C3 | C5 | 1.427282 |
| C4 | N6 | 1.335488 |
| C4 | C19 | 1.510273 |
| C5 | N6 | 1.348136 |
| C5 | C10 | 1.448672 |
| N6 | Tm41 | 2.518877 |
| C7 | C8 | 1.376024 |
| C7 | H12 | 1.095500 |
| C8 | H13 | 1.095529 |
| C8 | C9 | 1.437409 |
| C9 | C10 | 1.426746 |
| C9 | C14 | 1.426206 |
| C10 | N15 | 1.345516 |
| C14 | C17 | 1.390453 |
| C14 | C58 | 1.518347 |
| N15 | C16 | 1.333385 |
| N15 | Tm41 | 2.565295 |
| C16 | C21 | 1.510576 |
| C16 | C17 | 1.415716 |
| C17 | H18 | 1.092713 |
| C19 | N23 | 1.338479 |
| C19 | O20 | 1.265691 |
| O20 | Tm41 | 2.389109 |
| C21 | O22 | 1.265760 |
| C21 | N24 | 1.340311 |
| O22 | Tm41 | 2.370459 |
| N23 | C29 | 1.461879 |
| N23 | C25 | 1.462371 |
| N24 | C33 | 1.462800 |
| N24 | C37 | 1.462646 |
| C25 | H26 | 1.106945 |
| C25 | H28 | 1.104367 |
| C25 | H27 | 1.100234 |
| C29 | H31 | 1.103752 |
| C29 | H32 | 1.107594 |
| C29 | H30 | 1.100391 |
| C33 | H34 | 1.100652 |
| C33 | H36 | 1.103906 |
| C33 | H35 | 1.107123 |
| C37 | H40 | 1.099948 |
| C37 | H39 | 1.104235 |
| C37 | H38 | 1.107473 |
| Tm41 | O53 | 2.492042 |
| Tm41 | O52 | 2.511293 |
| Tm41 | O48 | 2.474814 |
| Tm41 | O49 | 2.524788 |
| Tm41 | O44 | 2.464125 |
| Tm41 | O45 | 2.475761 |
| N42 | O44 | 1.279048 |
| N42 | O43 | 1.230621 |
| N42 | O45 | 1.279433 |
| N46 | O47 | 1.231365 |
| N46 | O49 | 1.275709 |
| N46 | O48 | 1.281115 |
| N50 | O53 | 1.277793 |
| N50 | O52 | 1.277754 |
| N50 | O51 | 1.233118 |
| C54 | F55 | 1.350333 |
| C54 | F56 | 1.360063 |
| C54 | F57 | 1.360632 |
| C58 | F59 | 1.350824 |
| C58 | F61 | 1.360174 |
| C58 | F60 | 1.360861 |
Solvation input
| CPCM Dielectric | -0.08660516Eh |
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 | -2616.06471579 | Eh |
| Nuclear Repulsion | 6469.96808128 | Eh |
| Electronic Energy | -9086.03279707 | Eh |
| One Electron Energy | -16495.87410786 | Eh |
| Two Electron Energy | 7409.84131079 | Eh |
| Potential Energy | -5182.80490554 | Eh |
| Kinetic Energy | 2566.74018975 | Eh |
| Virial Ratio | 2.01921680 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.68216 | 5.71282 | 0.03066 |
| y | -191.75061 | 185.31404 | -6.43657 |
| z | -58.04729 | 56.60211 | -1.44518 |
| μ [Debye] | 16.76796 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2616.06471579 | Eh |
| Dispersion correction | -0.09228811 | Eh |
| Final Single Point Energy | -2616.1570039 | Eh |
| CPCM Dielectric | -0.08660516 | Eh |
| Nuclear Repulsion | 6469.96808128 | Eh |
| Zero point vibrational energy | 0.38509837 | Eh |
| Total enthalpy | -2615.72637862 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07737539 | Eh |
| Rotational entropy | 0.01832184 | Eh |
| Translational entropy | 0.02183966 | Eh |
| Final entropy | 0.11753689 | Eh |
| Final Gibbs free energy | -2615.84391551 | Eh |
Report data
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