GENERAL INFO
| Title: | tetra-Me_Dy_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467211 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C22H26DyN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.437473 |
| C1 | C64 | 1.505585 |
| C1 | C2 | 1.401008 |
| C2 | H51 | 1.096065 |
| C2 | C4 | 1.405871 |
| C3 | C5 | 1.429133 |
| C3 | C7 | 1.456576 |
| C4 | N6 | 1.338706 |
| C4 | C15 | 1.506327 |
| C5 | N6 | 1.350143 |
| C5 | C10 | 1.450840 |
| N6 | Dy37 | 2.517594 |
| C7 | C60 | 1.507887 |
| C7 | C8 | 1.397583 |
| C8 | C9 | 1.454993 |
| C8 | C56 | 1.508682 |
| C9 | C10 | 1.428613 |
| C9 | C11 | 1.436839 |
| C10 | N12 | 1.347831 |
| C11 | C14 | 1.400513 |
| C11 | C52 | 1.506093 |
| N12 | C13 | 1.337621 |
| N12 | Dy37 | 2.553003 |
| C13 | C17 | 1.505744 |
| C13 | C14 | 1.407674 |
| C14 | H50 | 1.095434 |
| C15 | N19 | 1.341273 |
| C15 | O16 | 1.267324 |
| O16 | Dy37 | 2.410994 |
| C17 | O18 | 1.267421 |
| C17 | N20 | 1.342918 |
| O18 | Dy37 | 2.398188 |
| N19 | C25 | 1.461245 |
| N19 | C21 | 1.461611 |
| N20 | C33 | 1.461752 |
| N20 | C29 | 1.462040 |
| C21 | H23 | 1.100181 |
| C21 | H24 | 1.104707 |
| C21 | H22 | 1.107046 |
| C25 | H27 | 1.104027 |
| C25 | H28 | 1.107721 |
| C25 | H26 | 1.100367 |
| C29 | H30 | 1.100345 |
| C29 | H32 | 1.104422 |
| C29 | H31 | 1.107121 |
| C33 | H35 | 1.104629 |
| C33 | H36 | 1.100038 |
| C33 | H34 | 1.107647 |
| Dy37 | O44 | 2.517339 |
| Dy37 | O49 | 2.538262 |
| Dy37 | O48 | 2.556082 |
| Dy37 | O45 | 2.565784 |
| Dy37 | O40 | 2.520833 |
| Dy37 | O41 | 2.522918 |
| N38 | O40 | 1.277667 |
| N38 | O39 | 1.233754 |
| N38 | O41 | 1.277956 |
| N42 | O44 | 1.280028 |
| N42 | O45 | 1.274113 |
| N42 | O43 | 1.234442 |
| N46 | O49 | 1.277611 |
| N46 | O48 | 1.276637 |
| N46 | O47 | 1.234931 |
| C52 | H53 | 1.104445 |
| C52 | H55 | 1.102765 |
| C52 | H54 | 1.107770 |
| C56 | H58 | 1.104617 |
| C56 | H57 | 1.098240 |
| C56 | H59 | 1.108401 |
| C60 | H63 | 1.099714 |
| C60 | H62 | 1.102919 |
| C60 | H61 | 1.108475 |
| C64 | H67 | 1.104212 |
| C64 | H65 | 1.102705 |
| C64 | H66 | 1.107413 |
Solvation input
| CPCM Dielectric | -0.10119689Eh |
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 |
| Dy | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2098.25163148 | Eh |
| Nuclear Repulsion | 5512.44295610 | Eh |
| Electronic Energy | -7610.69458758 | Eh |
| One Electron Energy | -13861.17242980 | Eh |
| Two Electron Energy | 6250.47784222 | Eh |
| Potential Energy | -4150.44092122 | Eh |
| Kinetic Energy | 2052.18928974 | Eh |
| Virial Ratio | 2.02244546 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.46941 | -9.85671 | 1.61269 |
| y | -205.89520 | 195.59507 | -10.30013 |
| z | -64.77109 | 62.05570 | -2.71539 |
| μ [Debye] | 27.38390 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2098.25163148 | Eh |
| Dispersion correction | -0.10070217 | Eh |
| Final Single Point Energy | -2098.35233366 | Eh |
| CPCM Dielectric | -0.10119689 | Eh |
| Nuclear Repulsion | 5512.4429561 | Eh |
| Zero point vibrational energy | 0.48391606 | Eh |
| Total enthalpy | -2097.82374763 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07528987 | Eh |
| Rotational entropy | 0.01793184 | Eh |
| Translational entropy | 0.02168076 | Eh |
| Final entropy | 0.11490247 | Eh |
| Final Gibbs free energy | -2097.93865009 | Eh |
Report data
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