GENERAL INFO
| Title: | Y_position,_CN_group,_Ho_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438205 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16HoN9O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C54 | 1.433733 |
| C1 | C3 | 1.429419 |
| C1 | C2 | 1.400136 |
| C2 | H11 | 1.094925 |
| C2 | C4 | 1.412000 |
| C3 | C7 | 1.434437 |
| C3 | C5 | 1.425715 |
| C4 | N6 | 1.337723 |
| C4 | C19 | 1.511174 |
| C5 | N6 | 1.346970 |
| C5 | C10 | 1.448201 |
| N6 | Ho41 | 2.547499 |
| C7 | H12 | 1.098143 |
| C7 | C8 | 1.376729 |
| C8 | H13 | 1.097984 |
| C8 | C9 | 1.433965 |
| C9 | C10 | 1.425079 |
| C9 | C14 | 1.429311 |
| C10 | N15 | 1.344553 |
| C14 | C17 | 1.400053 |
| C14 | C56 | 1.433622 |
| N15 | C16 | 1.335826 |
| N15 | Ho41 | 2.593733 |
| C16 | C21 | 1.511868 |
| C16 | C17 | 1.414036 |
| C17 | H18 | 1.093840 |
| C19 | N23 | 1.337856 |
| C19 | O20 | 1.265373 |
| O20 | Ho41 | 2.415452 |
| C21 | O22 | 1.265483 |
| C21 | N24 | 1.339876 |
| O22 | Ho41 | 2.394367 |
| N23 | C29 | 1.461904 |
| N23 | C25 | 1.462390 |
| N24 | C33 | 1.462812 |
| N24 | C37 | 1.462710 |
| C25 | H28 | 1.104549 |
| C25 | H26 | 1.106771 |
| C25 | H27 | 1.100357 |
| C29 | H32 | 1.107547 |
| C29 | H31 | 1.103791 |
| C29 | H30 | 1.100340 |
| C33 | H36 | 1.103944 |
| C33 | H34 | 1.100715 |
| C33 | H35 | 1.107040 |
| C37 | H39 | 1.104219 |
| C37 | H40 | 1.099941 |
| C37 | H38 | 1.107454 |
| Ho41 | O49 | 2.535734 |
| Ho41 | O53 | 2.511020 |
| Ho41 | O52 | 2.523392 |
| Ho41 | O48 | 2.492634 |
| Ho41 | O45 | 2.495914 |
| Ho41 | O44 | 2.481718 |
| N42 | O45 | 1.279724 |
| N42 | O43 | 1.230165 |
| N42 | O44 | 1.279737 |
| N46 | O49 | 1.276447 |
| N46 | O47 | 1.230931 |
| N46 | O48 | 1.281254 |
| N50 | O53 | 1.278009 |
| N50 | O52 | 1.278493 |
| N50 | O51 | 1.232665 |
| C54 | N55 | 1.171552 |
| C56 | N57 | 1.171600 |
Solvation input
| CPCM Dielectric | -0.09734481Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2126.05421621 | Eh |
| Nuclear Repulsion | 5267.80930812 | Eh |
| Electronic Energy | -7393.86352433 | Eh |
| One Electron Energy | -13405.19507672 | Eh |
| Two Electron Energy | 6011.33155239 | Eh |
| Potential Energy | -4206.15260131 | Eh |
| Kinetic Energy | 2080.09838511 | Eh |
| Virial Ratio | 2.02209310 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.58237 | 11.22966 | -0.35272 |
| y | -154.57048 | 149.35626 | -5.21422 |
| z | -46.34307 | 45.34161 | -1.00146 |
| μ [Debye] | 13.52547 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2126.05421621 | Eh |
| Dispersion correction | -0.0891776 | Eh |
| Final Single Point Energy | -2126.14339381 | Eh |
| CPCM Dielectric | -0.09734481 | Eh |
| Nuclear Repulsion | 5267.80930812 | Eh |
| Zero point vibrational energy | 0.37384731 | Eh |
| Total enthalpy | -2125.72771265 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07042193 | Eh |
| Rotational entropy | 0.01792937 | Eh |
| Translational entropy | 0.02167361 | Eh |
| Final entropy | 0.11002492 | Eh |
| Final Gibbs free energy | -2125.83773757 | Eh |
Report data
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