GENERAL INFO
| Title: | X_position,_CF3_group,_Ho_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438679 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16F6HoN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.389719 |
| C1 | H53 | 1.094684 |
| C1 | C3 | 1.421419 |
| C2 | H11 | 1.094843 |
| C2 | C4 | 1.412812 |
| C3 | C7 | 1.452625 |
| C3 | C5 | 1.423068 |
| C4 | C17 | 1.511567 |
| C4 | N6 | 1.337263 |
| C5 | C10 | 1.445355 |
| C5 | N6 | 1.348642 |
| N6 | Ho39 | 2.524817 |
| C7 | C58 | 1.532922 |
| C7 | C8 | 1.391010 |
| C8 | C54 | 1.531183 |
| C8 | C9 | 1.453280 |
| C9 | C12 | 1.421898 |
| C9 | C10 | 1.425217 |
| C10 | N13 | 1.345981 |
| C12 | H52 | 1.093806 |
| C12 | C15 | 1.389826 |
| N13 | C14 | 1.335558 |
| N13 | Ho39 | 2.568557 |
| C14 | C19 | 1.511706 |
| C14 | C15 | 1.413371 |
| C15 | H16 | 1.094015 |
| C17 | O18 | 1.266434 |
| C17 | N21 | 1.338915 |
| O18 | Ho39 | 2.407574 |
| C19 | N22 | 1.339922 |
| C19 | O20 | 1.266267 |
| O20 | Ho39 | 2.390972 |
| N21 | C27 | 1.462025 |
| N21 | C23 | 1.462317 |
| N22 | C35 | 1.462961 |
| N22 | C31 | 1.462740 |
| C23 | H26 | 1.104406 |
| C23 | H25 | 1.100249 |
| C23 | H24 | 1.106868 |
| C27 | H29 | 1.103915 |
| C27 | H28 | 1.100114 |
| C27 | H30 | 1.107580 |
| C31 | H33 | 1.106931 |
| C31 | H34 | 1.104120 |
| C31 | H32 | 1.100415 |
| C35 | H37 | 1.104075 |
| C35 | H36 | 1.107490 |
| C35 | H38 | 1.100134 |
| Ho39 | O46 | 2.502154 |
| Ho39 | O51 | 2.505789 |
| Ho39 | O50 | 2.537665 |
| Ho39 | O42 | 2.489397 |
| Ho39 | O43 | 2.505107 |
| Ho39 | O47 | 2.546185 |
| N40 | O41 | 1.231593 |
| N40 | O42 | 1.278988 |
| N40 | O43 | 1.278765 |
| N44 | O46 | 1.280991 |
| N44 | O47 | 1.275284 |
| N44 | O45 | 1.232140 |
| N48 | O50 | 1.277061 |
| N48 | O49 | 1.233125 |
| N48 | O51 | 1.279046 |
| C54 | F56 | 1.348774 |
| C54 | F55 | 1.358073 |
| C54 | F57 | 1.362259 |
| C58 | F60 | 1.356398 |
| C58 | F59 | 1.360253 |
| C58 | F61 | 1.352881 |
Solvation input
| CPCM Dielectric | -0.09045594Eh |
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 |
| Ho | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2614.88290272 | Eh |
| Nuclear Repulsion | 6500.53595164 | Eh |
| Electronic Energy | -9115.41885435 | Eh |
| One Electron Energy | -16555.80860093 | Eh |
| Two Electron Energy | 7440.38974658 | Eh |
| Potential Energy | -5180.96964663 | Eh |
| Kinetic Energy | 2566.08674391 | Eh |
| Virial Ratio | 2.01901579 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -145.35264 | 141.38655 | -3.96610 |
| y | -157.84598 | 152.83424 | -5.01174 |
| z | 0.29143 | 0.22340 | 0.51482 |
| μ [Debye] | 16.29777 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2614.88290272 | Eh |
| Dispersion correction | -0.09287787 | Eh |
| Final Single Point Energy | -2614.97578059 | Eh |
| CPCM Dielectric | -0.09045594 | Eh |
| Nuclear Repulsion | 6500.53595164 | Eh |
| Zero point vibrational energy | 0.38468015 | Eh |
| Total enthalpy | -2614.54564104 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0769915 | Eh |
| Rotational entropy | 0.0183022 | Eh |
| Translational entropy | 0.02183267 | Eh |
| Final entropy | 0.11712637 | Eh |
| Final Gibbs free energy | -2614.66276741 | Eh |
Report data
This HTML file
