GENERAL INFO
| Title: | Y_position,_CF3_group,_Ho_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438234 |
| 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 | C3 | 1.426182 |
| C1 | C54 | 1.518922 |
| C1 | C2 | 1.390382 |
| C2 | H11 | 1.093884 |
| C2 | C4 | 1.413678 |
| C3 | C7 | 1.437687 |
| C3 | C5 | 1.427666 |
| C4 | N6 | 1.335400 |
| C4 | C19 | 1.510102 |
| C5 | N6 | 1.348378 |
| C5 | C10 | 1.449208 |
| N6 | Ho41 | 2.544191 |
| C7 | C8 | 1.375838 |
| C7 | H12 | 1.095479 |
| C8 | H13 | 1.095499 |
| C8 | C9 | 1.437291 |
| C9 | C14 | 1.426192 |
| C9 | C10 | 1.427144 |
| C10 | N15 | 1.345974 |
| C14 | C17 | 1.390234 |
| C14 | C58 | 1.518372 |
| N15 | C16 | 1.333518 |
| N15 | Ho41 | 2.589190 |
| C16 | C21 | 1.510611 |
| C16 | C17 | 1.415564 |
| C17 | H18 | 1.092833 |
| C19 | N23 | 1.338281 |
| C19 | O20 | 1.265733 |
| O20 | Ho41 | 2.412760 |
| C21 | O22 | 1.265855 |
| C21 | N24 | 1.340247 |
| O22 | Ho41 | 2.391955 |
| N23 | C29 | 1.461823 |
| N23 | C25 | 1.462479 |
| N24 | C33 | 1.462903 |
| N24 | C37 | 1.462602 |
| C25 | H26 | 1.106837 |
| C25 | H28 | 1.104480 |
| C25 | H27 | 1.100338 |
| C29 | H31 | 1.103848 |
| C29 | H32 | 1.107562 |
| C29 | H30 | 1.100308 |
| C33 | H35 | 1.107055 |
| C33 | H34 | 1.100670 |
| C33 | H36 | 1.103922 |
| C37 | H39 | 1.104265 |
| C37 | H40 | 1.099929 |
| C37 | H38 | 1.107457 |
| Ho41 | O53 | 2.517592 |
| Ho41 | O52 | 2.527933 |
| Ho41 | O48 | 2.493780 |
| Ho41 | O49 | 2.535535 |
| Ho41 | O44 | 2.482744 |
| Ho41 | O45 | 2.497201 |
| N42 | O44 | 1.279680 |
| N42 | O43 | 1.230494 |
| N42 | O45 | 1.279479 |
| N46 | O47 | 1.231151 |
| N46 | O49 | 1.276275 |
| N46 | O48 | 1.281211 |
| N50 | O53 | 1.277527 |
| N50 | O52 | 1.278327 |
| N50 | O51 | 1.233183 |
| C54 | F55 | 1.350334 |
| C54 | F56 | 1.360031 |
| C54 | F57 | 1.360667 |
| C58 | F59 | 1.350828 |
| C58 | F61 | 1.360161 |
| C58 | F60 | 1.360873 |
Solvation input
| CPCM Dielectric | -0.08661302Eh |
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 | -2614.90082673 | Eh |
| Nuclear Repulsion | 6452.69431560 | Eh |
| Electronic Energy | -9067.59514233 | Eh |
| One Electron Energy | -16459.35561028 | Eh |
| Two Electron Energy | 7391.76046795 | Eh |
| Potential Energy | -5181.02379266 | Eh |
| Kinetic Energy | 2566.12296592 | Eh |
| Virial Ratio | 2.01900839 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.64454 | 8.45877 | -0.18577 |
| y | -189.05492 | 182.47570 | -6.57922 |
| z | -56.88539 | 55.42166 | -1.46373 |
| μ [Debye] | 17.13842 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2614.90082673 | Eh |
| Dispersion correction | -0.09224916 | Eh |
| Final Single Point Energy | -2614.9930759 | Eh |
| CPCM Dielectric | -0.08661302 | Eh |
| Nuclear Repulsion | 6452.6943156 | Eh |
| Zero point vibrational energy | 0.38495535 | Eh |
| Total enthalpy | -2614.56253825 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07740929 | Eh |
| Rotational entropy | 0.01832907 | Eh |
| Translational entropy | 0.02183267 | Eh |
| Final entropy | 0.11757103 | Eh |
| Final Gibbs free energy | -2614.68010927 | Eh |
Report data
This HTML file
