GENERAL INFO
| Title: | tetra-Me_Yb_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467215 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C22H26N7O11Yb |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.401651 |
| C1 | C3 | 1.437619 |
| C1 | C64 | 1.505546 |
| C2 | H51 | 1.095834 |
| C2 | C4 | 1.406170 |
| C3 | C5 | 1.428200 |
| C3 | C7 | 1.457037 |
| C4 | N6 | 1.338636 |
| C4 | C15 | 1.506322 |
| C5 | N6 | 1.349560 |
| C5 | C10 | 1.449803 |
| N6 | Yb37 | 2.470726 |
| C7 | C60 | 1.507916 |
| C7 | C8 | 1.398148 |
| C8 | C9 | 1.455510 |
| C8 | C56 | 1.508700 |
| C9 | C11 | 1.437095 |
| C9 | C10 | 1.427710 |
| C10 | N12 | 1.347236 |
| C11 | C14 | 1.401139 |
| C11 | C52 | 1.506097 |
| N12 | C13 | 1.337422 |
| N12 | Yb37 | 2.504569 |
| C13 | C17 | 1.506009 |
| C13 | C14 | 1.407919 |
| C14 | H50 | 1.095255 |
| C15 | N19 | 1.341180 |
| C15 | O16 | 1.267556 |
| O16 | Yb37 | 2.367065 |
| C17 | O18 | 1.267538 |
| C17 | N20 | 1.342640 |
| O18 | Yb37 | 2.354079 |
| N19 | C25 | 1.461384 |
| N19 | C21 | 1.461633 |
| N20 | C33 | 1.461876 |
| N20 | C29 | 1.461893 |
| C21 | H22 | 1.107148 |
| C21 | H24 | 1.104613 |
| C21 | H23 | 1.100226 |
| C25 | H27 | 1.103989 |
| C25 | H28 | 1.107722 |
| C25 | H26 | 1.100348 |
| C29 | H30 | 1.100362 |
| C29 | H32 | 1.104384 |
| C29 | H31 | 1.107180 |
| C33 | H35 | 1.104592 |
| C33 | H36 | 1.100017 |
| C33 | H34 | 1.107634 |
| Yb37 | N42 | 2.941295 |
| Yb37 | N46 | 2.933701 |
| Yb37 | O49 | 2.477986 |
| Yb37 | O48 | 2.531311 |
| Yb37 | O44 | 2.473034 |
| Yb37 | O45 | 2.549615 |
| Yb37 | O40 | 2.485370 |
| Yb37 | N38 | 2.910594 |
| Yb37 | O41 | 2.481041 |
| N38 | O40 | 1.275956 |
| N38 | O39 | 1.234087 |
| N38 | O41 | 1.278128 |
| N42 | O44 | 1.280610 |
| N42 | O45 | 1.272209 |
| N42 | O43 | 1.234843 |
| N46 | O49 | 1.279148 |
| N46 | O48 | 1.274464 |
| N46 | O47 | 1.234823 |
| C52 | H53 | 1.104379 |
| C52 | H55 | 1.102850 |
| C52 | H54 | 1.107760 |
| C56 | H58 | 1.104555 |
| C56 | H57 | 1.098242 |
| C56 | H59 | 1.108411 |
| C60 | H63 | 1.099724 |
| C60 | H62 | 1.102822 |
| C60 | H61 | 1.108492 |
| C64 | H67 | 1.104190 |
| C64 | H65 | 1.102726 |
| C64 | H66 | 1.107438 |
Solvation input
| CPCM Dielectric | -0.10110596Eh |
Parameters: |
|
| Epsilon | 80.4000 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| N | 1.8600 |
| O | 1.8240 |
| H | 1.3200 |
| Yb | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2100.58056749 | Eh |
| Nuclear Repulsion | 5546.67446436 | Eh |
| Electronic Energy | -7647.25503185 | Eh |
| One Electron Energy | -13933.61489971 | Eh |
| Two Electron Energy | 6286.35986786 | Eh |
| Potential Energy | -4153.98019139 | Eh |
| Kinetic Energy | 2053.39962390 | Eh |
| Virial Ratio | 2.02297699 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.93063 | -13.09125 | 1.83938 |
| y | -210.64062 | 200.63990 | -10.00072 |
| z | -66.22174 | 63.52923 | -2.69250 |
| μ [Debye] | 26.73692 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2100.58056749 | Eh |
| Dispersion correction | -0.10020444 | Eh |
| Final Single Point Energy | -2100.68077193 | Eh |
| CPCM Dielectric | -0.10110596 | Eh |
| Nuclear Repulsion | 5546.67446436 | Eh |
| Zero point vibrational energy | 0.48425319 | Eh |
| Total enthalpy | -2100.15201838 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07480199 | Eh |
| Rotational entropy | 0.01791368 | Eh |
| Translational entropy | 0.02170114 | Eh |
| Final entropy | 0.11441681 | Eh |
| Final Gibbs free energy | -2100.26643519 | Eh |
Report data
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