GENERAL INFO
| Title: | X_position,_CF3_group,_Tm_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445984 |
| 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 | C2 | 1.389922 |
| C1 | H53 | 1.094679 |
| C1 | C3 | 1.421444 |
| C2 | H11 | 1.094714 |
| C2 | C4 | 1.412976 |
| C3 | C7 | 1.452812 |
| C3 | C5 | 1.422622 |
| C4 | C17 | 1.511484 |
| C4 | N6 | 1.337199 |
| C5 | C10 | 1.444757 |
| C5 | N6 | 1.348347 |
| N6 | Tm39 | 2.500177 |
| C7 | C58 | 1.532949 |
| C7 | C8 | 1.391203 |
| C8 | C54 | 1.531182 |
| C8 | C9 | 1.453459 |
| C9 | C12 | 1.421891 |
| C9 | C10 | 1.424836 |
| C10 | N13 | 1.345631 |
| C12 | H52 | 1.093801 |
| C12 | C15 | 1.390058 |
| N13 | C14 | 1.335512 |
| N13 | Tm39 | 2.543793 |
| C14 | C19 | 1.511820 |
| C14 | C15 | 1.413507 |
| C15 | H16 | 1.093855 |
| C17 | O18 | 1.266369 |
| C17 | N21 | 1.338955 |
| O18 | Tm39 | 2.385229 |
| C19 | N22 | 1.339928 |
| C19 | O20 | 1.266225 |
| O20 | Tm39 | 2.369019 |
| N21 | C23 | 1.462305 |
| N21 | C27 | 1.462114 |
| N22 | C35 | 1.463013 |
| N22 | C31 | 1.462772 |
| C23 | H24 | 1.106869 |
| C23 | H26 | 1.104383 |
| C23 | H25 | 1.100275 |
| C27 | H29 | 1.103853 |
| C27 | H28 | 1.100162 |
| C27 | H30 | 1.107592 |
| C31 | H33 | 1.106976 |
| C31 | H34 | 1.104009 |
| C31 | H32 | 1.100507 |
| C35 | H36 | 1.107486 |
| C35 | H38 | 1.100098 |
| C35 | H37 | 1.104127 |
| Tm39 | O51 | 2.478944 |
| Tm39 | O50 | 2.521240 |
| Tm39 | O42 | 2.472560 |
| Tm39 | O43 | 2.482118 |
| Tm39 | O47 | 2.538527 |
| Tm39 | O46 | 2.482789 |
| N40 | O41 | 1.231688 |
| N40 | O42 | 1.278208 |
| N40 | O43 | 1.278864 |
| N44 | O45 | 1.232414 |
| N44 | O46 | 1.281018 |
| N44 | O47 | 1.274516 |
| N48 | O49 | 1.233053 |
| N48 | O50 | 1.276409 |
| N48 | O51 | 1.279435 |
| C54 | F56 | 1.348743 |
| C54 | F55 | 1.358097 |
| C54 | F57 | 1.362248 |
| C58 | F60 | 1.356370 |
| C58 | F59 | 1.360177 |
| C58 | F61 | 1.352959 |
Solvation input
| CPCM Dielectric | -0.09044610Eh |
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 | -2616.04683663 | Eh |
| Nuclear Repulsion | 6517.79463282 | Eh |
| Electronic Energy | -9133.84146945 | Eh |
| One Electron Energy | -16592.30758774 | Eh |
| Two Electron Energy | 7458.46611830 | Eh |
| Potential Energy | -5182.74992906 | Eh |
| Kinetic Energy | 2566.70309242 | Eh |
| Virial Ratio | 2.01922456 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -145.78409 | 142.05239 | -3.73170 |
| y | -162.20124 | 157.17285 | -5.02839 |
| z | 0.30630 | 0.19588 | 0.50218 |
| μ [Debye] | 15.96736 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2616.04683663 | Eh |
| Dispersion correction | -0.09291757 | Eh |
| Final Single Point Energy | -2616.1397542 | Eh |
| CPCM Dielectric | -0.0904461 | Eh |
| Nuclear Repulsion | 6517.79463282 | Eh |
| Zero point vibrational energy | 0.3848922 | Eh |
| Total enthalpy | -2615.70949495 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07671845 | Eh |
| Rotational entropy | 0.01829526 | Eh |
| Translational entropy | 0.02183966 | Eh |
| Final entropy | 0.11685338 | Eh |
| Final Gibbs free energy | -2615.82634832 | Eh |
Report data
This HTML file
