GENERAL INFO
| Title: | Y_position,_OMe_group,_Ho_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438358 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22HoN7O13 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O59 | 1.335538 |
| C1 | C3 | 1.434923 |
| C1 | C2 | 1.404245 |
| C2 | H11 | 1.092892 |
| C2 | C4 | 1.408701 |
| C3 | C7 | 1.432638 |
| C3 | C5 | 1.420511 |
| C4 | N6 | 1.339147 |
| C4 | C19 | 1.510526 |
| C5 | N6 | 1.353374 |
| C5 | C10 | 1.445694 |
| N6 | Ho41 | 2.503564 |
| C7 | H12 | 1.096537 |
| C7 | C8 | 1.379522 |
| C8 | C9 | 1.432191 |
| C8 | H13 | 1.096504 |
| C9 | C14 | 1.434449 |
| C9 | C10 | 1.420675 |
| C10 | N15 | 1.350760 |
| C14 | O54 | 1.336752 |
| C14 | C17 | 1.403592 |
| N15 | C16 | 1.337163 |
| N15 | Ho41 | 2.544325 |
| C16 | C21 | 1.510851 |
| C16 | C17 | 1.411102 |
| C17 | H18 | 1.091874 |
| C19 | N23 | 1.340777 |
| C19 | O20 | 1.266568 |
| O20 | Ho41 | 2.424351 |
| C21 | O22 | 1.266980 |
| C21 | N24 | 1.342499 |
| O22 | Ho41 | 2.405704 |
| N23 | C29 | 1.461497 |
| N23 | C25 | 1.462064 |
| N24 | C33 | 1.462387 |
| N24 | C37 | 1.462340 |
| C25 | H26 | 1.107143 |
| C25 | H28 | 1.104600 |
| C25 | H27 | 1.099994 |
| C29 | H31 | 1.103949 |
| C29 | H32 | 1.107790 |
| C29 | H30 | 1.100441 |
| C33 | H35 | 1.107307 |
| C33 | H36 | 1.104156 |
| C33 | H34 | 1.100401 |
| C37 | H39 | 1.104371 |
| C37 | H40 | 1.100016 |
| C37 | H38 | 1.107657 |
| Ho41 | O53 | 2.543198 |
| Ho41 | O52 | 2.544100 |
| Ho41 | O48 | 2.506493 |
| Ho41 | O49 | 2.549957 |
| Ho41 | O45 | 2.507857 |
| Ho41 | O44 | 2.497506 |
| N42 | O43 | 1.232547 |
| N42 | O45 | 1.277976 |
| N42 | O44 | 1.278902 |
| N46 | O48 | 1.279841 |
| N46 | O47 | 1.233961 |
| N46 | O49 | 1.274520 |
| N50 | O53 | 1.275667 |
| N50 | O52 | 1.277480 |
| N50 | O51 | 1.235537 |
| O54 | C55 | 1.438198 |
| C55 | H56 | 1.106896 |
| C55 | H58 | 1.100148 |
| C55 | H57 | 1.107032 |
| O59 | C60 | 1.438770 |
| C60 | H62 | 1.106906 |
| C60 | H63 | 1.100080 |
| C60 | H61 | 1.106770 |
Solvation input
| CPCM Dielectric | -0.10263840Eh |
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 | -2170.56673859 | Eh |
| Nuclear Repulsion | 5506.31981064 | Eh |
| Electronic Energy | -7676.88654923 | Eh |
| One Electron Energy | -13951.72794403 | Eh |
| Two Electron Energy | 6274.84139480 | Eh |
| Potential Energy | -4294.70670018 | Eh |
| Kinetic Energy | 2124.13996159 | Eh |
| Virial Ratio | 2.02185674 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.82014 | 6.39628 | 0.57614 |
| y | -176.77903 | 167.31336 | -9.46567 |
| z | -54.11072 | 51.69641 | -2.41431 |
| μ [Debye] | 24.87326 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2170.56673859 | Eh |
| Dispersion correction | -0.09198819 | Eh |
| Final Single Point Energy | -2170.65872678 | Eh |
| CPCM Dielectric | -0.1026384 | Eh |
| Nuclear Repulsion | 5506.31981064 | Eh |
| Zero point vibrational energy | 0.44053641 | Eh |
| Total enthalpy | -2170.17476374 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07346738 | Eh |
| Rotational entropy | 0.01796435 | Eh |
| Translational entropy | 0.02169312 | Eh |
| Final entropy | 0.11312485 | Eh |
| Final Gibbs free energy | -2170.2878886 | Eh |
Report data
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