GENERAL INFO
| Title: | Y_position,_CF3_group,_Pr_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438251 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16F6N7O11Pr |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.426411 |
| C1 | C54 | 1.519067 |
| C1 | C2 | 1.389301 |
| C2 | C4 | 1.413497 |
| C2 | H11 | 1.094216 |
| C3 | C7 | 1.436855 |
| C3 | C5 | 1.429505 |
| C4 | N6 | 1.335395 |
| C4 | C19 | 1.511050 |
| C5 | C10 | 1.452440 |
| C5 | N6 | 1.350030 |
| N6 | Pr41 | 2.668704 |
| C7 | C8 | 1.374871 |
| C7 | H12 | 1.095362 |
| C8 | H13 | 1.095375 |
| C8 | C9 | 1.436574 |
| C9 | C10 | 1.429106 |
| C9 | C14 | 1.426483 |
| C10 | N15 | 1.348293 |
| C14 | C17 | 1.389203 |
| C14 | C58 | 1.518576 |
| N15 | C16 | 1.334085 |
| N15 | Pr41 | 2.702986 |
| C16 | C21 | 1.511025 |
| C16 | C17 | 1.415006 |
| C17 | H18 | 1.093711 |
| C19 | N23 | 1.338616 |
| C19 | O20 | 1.265593 |
| O20 | Pr41 | 2.520340 |
| C21 | O22 | 1.265724 |
| C21 | N24 | 1.340311 |
| O22 | Pr41 | 2.501830 |
| N23 | C29 | 1.461814 |
| N23 | C25 | 1.462506 |
| N24 | C37 | 1.462306 |
| N24 | C33 | 1.463120 |
| C25 | H26 | 1.106795 |
| C25 | H28 | 1.104603 |
| C25 | H27 | 1.100551 |
| C29 | H31 | 1.103992 |
| C29 | H32 | 1.107548 |
| C29 | H30 | 1.100219 |
| C33 | H35 | 1.106808 |
| C33 | H36 | 1.104396 |
| C33 | H34 | 1.100337 |
| C37 | H38 | 1.107506 |
| C37 | H39 | 1.104132 |
| C37 | H40 | 1.100218 |
| Pr41 | O44 | 2.595899 |
| Pr41 | O45 | 2.605850 |
| Pr41 | O53 | 2.624019 |
| Pr41 | O52 | 2.621341 |
| Pr41 | O48 | 2.604207 |
| Pr41 | O49 | 2.627441 |
| N42 | O44 | 1.281183 |
| N42 | O43 | 1.230754 |
| N42 | O45 | 1.279761 |
| N46 | O48 | 1.280984 |
| N46 | O49 | 1.277314 |
| N46 | O47 | 1.231931 |
| N50 | O53 | 1.278452 |
| N50 | O52 | 1.279528 |
| N50 | O51 | 1.233195 |
| C54 | F55 | 1.350333 |
| C54 | F56 | 1.359982 |
| C54 | F57 | 1.360784 |
| C58 | F59 | 1.350785 |
| C58 | F61 | 1.360067 |
| C58 | F60 | 1.360903 |
Solvation input
| CPCM Dielectric | -0.08639824Eh |
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 |
| Pr | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2610.11529455 | Eh |
| Nuclear Repulsion | 6369.89295911 | Eh |
| Electronic Energy | -8980.00825366 | Eh |
| One Electron Energy | -16285.46766820 | Eh |
| Two Electron Energy | 7305.45941454 | Eh |
| Potential Energy | -5173.75360775 | Eh |
| Kinetic Energy | 2563.63831320 | Eh |
| Virial Ratio | 2.01812931 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.97044 | 20.05427 | -0.91617 |
| y | -167.99663 | 160.97851 | -7.01812 |
| z | -49.98830 | 48.45120 | -1.53711 |
| μ [Debye] | 18.40937 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2610.11529455 | Eh |
| Dispersion correction | -0.09163218 | Eh |
| Final Single Point Energy | -2610.20692673 | Eh |
| CPCM Dielectric | -0.08639824 | Eh |
| Nuclear Repulsion | 6369.89295911 | Eh |
| Zero point vibrational energy | 0.38411902 | Eh |
| Total enthalpy | -2609.77676752 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07869424 | Eh |
| Rotational entropy | 0.01836253 | Eh |
| Translational entropy | 0.02179 | Eh |
| Final entropy | 0.11884676 | Eh |
| Final Gibbs free energy | -2609.89561428 | Eh |
Report data
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