GENERAL INFO
| Title: | X_position,_OMe_group,_Er_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438772 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22ErN7O13 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.416519 |
| C1 | C2 | 1.391723 |
| C1 | H53 | 1.096902 |
| C2 | H11 | 1.094888 |
| C2 | C4 | 1.415625 |
| C3 | C5 | 1.424745 |
| C3 | C7 | 1.446759 |
| C4 | C17 | 1.508887 |
| C4 | N6 | 1.339199 |
| C5 | C10 | 1.445530 |
| C5 | N6 | 1.347573 |
| N6 | Er39 | 2.509651 |
| C7 | C8 | 1.392482 |
| C7 | O59 | 1.361834 |
| C8 | C9 | 1.445931 |
| C8 | O54 | 1.362000 |
| C9 | C10 | 1.424673 |
| C9 | C12 | 1.416672 |
| C10 | N13 | 1.344943 |
| C12 | H52 | 1.096898 |
| C12 | C15 | 1.391672 |
| N13 | C14 | 1.337534 |
| N13 | Er39 | 2.545712 |
| C14 | C19 | 1.509011 |
| C14 | C15 | 1.417101 |
| C15 | H16 | 1.094365 |
| C17 | O18 | 1.267275 |
| C17 | N21 | 1.340357 |
| O18 | Er39 | 2.399086 |
| C19 | N22 | 1.341686 |
| C19 | O20 | 1.267229 |
| O20 | Er39 | 2.386778 |
| N21 | C27 | 1.461652 |
| N21 | C23 | 1.462022 |
| N22 | C35 | 1.462147 |
| N22 | C31 | 1.462218 |
| C23 | H26 | 1.104612 |
| C23 | H25 | 1.100340 |
| C23 | H24 | 1.107007 |
| C27 | H28 | 1.100256 |
| C27 | H29 | 1.104091 |
| C27 | H30 | 1.107648 |
| C31 | H33 | 1.107106 |
| C31 | H34 | 1.104138 |
| C31 | H32 | 1.100602 |
| C35 | H38 | 1.100010 |
| C35 | H37 | 1.104464 |
| C35 | H36 | 1.107583 |
| Er39 | O51 | 2.498701 |
| Er39 | O50 | 2.538012 |
| Er39 | O42 | 2.486470 |
| Er39 | O43 | 2.494547 |
| Er39 | O47 | 2.546823 |
| Er39 | O46 | 2.490886 |
| N40 | O42 | 1.278314 |
| N40 | O43 | 1.278385 |
| N40 | O41 | 1.232270 |
| N44 | O45 | 1.233323 |
| N44 | O47 | 1.274435 |
| N44 | O46 | 1.280422 |
| N48 | O49 | 1.234016 |
| N48 | O50 | 1.275983 |
| N48 | O51 | 1.278872 |
| O54 | C55 | 1.443470 |
| C55 | H57 | 1.107649 |
| C55 | H58 | 1.107377 |
| C55 | H56 | 1.102234 |
| O59 | C60 | 1.443640 |
| C60 | H61 | 1.107583 |
| C60 | H63 | 1.107407 |
| C60 | H62 | 1.102173 |
Solvation input
| CPCM Dielectric | -0.09841833Eh |
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 |
| Er | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2171.11939362 | Eh |
| Nuclear Repulsion | 5526.12980104 | Eh |
| Electronic Energy | -7697.24919465 | Eh |
| One Electron Energy | -13991.05378263 | Eh |
| Two Electron Energy | 6293.80458798 | Eh |
| Potential Energy | -4295.51582744 | Eh |
| Kinetic Energy | 2124.39643383 | Eh |
| Virial Ratio | 2.02199352 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -136.94179 | 131.04617 | -5.89562 |
| y | -162.55557 | 155.55889 | -6.99669 |
| z | 0.40320 | 0.12235 | 0.52555 |
| μ [Debye] | 23.29433 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2171.11939362 | Eh |
| Dispersion correction | -0.09287385 | Eh |
| Final Single Point Energy | -2171.21226747 | Eh |
| CPCM Dielectric | -0.09841833 | Eh |
| Nuclear Repulsion | 5526.12980104 | Eh |
| Zero point vibrational energy | 0.43916855 | Eh |
| Total enthalpy | -2170.72922282 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07431542 | Eh |
| Rotational entropy | 0.01795996 | Eh |
| Translational entropy | 0.02169761 | Eh |
| Final entropy | 0.113973 | Eh |
| Final Gibbs free energy | -2170.84319581 | Eh |
Report data
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