GENERAL INFO
| Title: | X_position,_CF3_group,_Pm_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445992 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16F6N7O11Pm |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.388818 |
| C1 | H53 | 1.094551 |
| C1 | C3 | 1.421497 |
| C2 | H11 | 1.095426 |
| C2 | C4 | 1.412254 |
| C3 | C7 | 1.452120 |
| C3 | C5 | 1.424910 |
| C4 | C17 | 1.510906 |
| C4 | N6 | 1.337391 |
| C5 | C10 | 1.447087 |
| C5 | N6 | 1.349629 |
| N6 | Pm39 | 2.636196 |
| C7 | C58 | 1.532794 |
| C7 | C8 | 1.390398 |
| C8 | C54 | 1.531269 |
| C8 | C9 | 1.452446 |
| C9 | C12 | 1.421780 |
| C9 | C10 | 1.426312 |
| C10 | N13 | 1.347292 |
| C12 | H52 | 1.093902 |
| C12 | C15 | 1.388947 |
| N13 | Pm39 | 2.670627 |
| N13 | C14 | 1.335824 |
| C14 | C19 | 1.511418 |
| C14 | C15 | 1.412991 |
| C15 | H16 | 1.094624 |
| C17 | O18 | 1.265758 |
| C17 | N21 | 1.338782 |
| O18 | Pm39 | 2.489337 |
| C19 | N22 | 1.339910 |
| C19 | O20 | 1.266031 |
| O20 | Pm39 | 2.471167 |
| N21 | C27 | 1.462069 |
| N21 | C23 | 1.462524 |
| N22 | C35 | 1.462455 |
| N22 | C31 | 1.462912 |
| C23 | H26 | 1.104580 |
| C23 | H25 | 1.100252 |
| C23 | H24 | 1.106684 |
| C27 | H29 | 1.103784 |
| C27 | H28 | 1.100315 |
| C27 | H30 | 1.107612 |
| C31 | H34 | 1.104284 |
| C31 | H32 | 1.100359 |
| C31 | H33 | 1.106893 |
| C35 | H37 | 1.104324 |
| C35 | H36 | 1.107438 |
| C35 | H38 | 1.099981 |
| Pm39 | O46 | 2.569182 |
| Pm39 | O51 | 2.605371 |
| Pm39 | O50 | 2.589247 |
| Pm39 | O42 | 2.562117 |
| Pm39 | O43 | 2.573001 |
| Pm39 | O47 | 2.595711 |
| N40 | O41 | 1.230641 |
| N40 | O42 | 1.281135 |
| N40 | O43 | 1.279648 |
| N44 | O47 | 1.277088 |
| N44 | O45 | 1.231667 |
| N44 | O46 | 1.281504 |
| N48 | O49 | 1.233514 |
| N48 | O50 | 1.279960 |
| N48 | O51 | 1.277081 |
| C54 | F56 | 1.349223 |
| C54 | F55 | 1.357841 |
| C54 | F57 | 1.362174 |
| C58 | F60 | 1.356508 |
| C58 | F59 | 1.360438 |
| C58 | F61 | 1.352764 |
Solvation input
| CPCM Dielectric | -0.08969753Eh |
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 |
| Pm | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2611.33370793 | Eh |
| Nuclear Repulsion | 6432.26709208 | Eh |
| Electronic Energy | -9043.60080001 | Eh |
| One Electron Energy | -16413.08824476 | Eh |
| Two Electron Energy | 7369.48744475 | Eh |
| Potential Energy | -5175.61217861 | Eh |
| Kinetic Energy | 2564.27847068 | Eh |
| Virial Ratio | 2.01835028 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -139.41157 | 134.31600 | -5.09557 |
| y | -133.19806 | 128.38942 | -4.80863 |
| z | 0.94692 | -0.52299 | 0.42393 |
| μ [Debye] | 17.84109 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2611.33370793 | Eh |
| Dispersion correction | -0.09207416 | Eh |
| Final Single Point Energy | -2611.42578209 | Eh |
| CPCM Dielectric | -0.08969753 | Eh |
| Nuclear Repulsion | 6432.26709208 | Eh |
| Zero point vibrational energy | 0.38396245 | Eh |
| Total enthalpy | -2610.99598525 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07811731 | Eh |
| Rotational entropy | 0.01832865 | Eh |
| Translational entropy | 0.02179736 | Eh |
| Final entropy | 0.11824332 | Eh |
| Final Gibbs free energy | -2611.11422857 | Eh |
Report data
This HTML file
