GENERAL INFO
| Title: | tetra-Me_Tm_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467214 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C22H26N7O11Tm |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.401503 |
| C1 | C3 | 1.437581 |
| C1 | C64 | 1.505541 |
| C2 | H51 | 1.095870 |
| C2 | C4 | 1.406130 |
| C3 | C5 | 1.428356 |
| C3 | C7 | 1.456900 |
| C4 | N6 | 1.338486 |
| C4 | C15 | 1.506304 |
| C5 | N6 | 1.349519 |
| C5 | C10 | 1.449944 |
| N6 | Tm37 | 2.479335 |
| C7 | C60 | 1.507897 |
| C7 | C8 | 1.398028 |
| C8 | C9 | 1.455385 |
| C8 | C56 | 1.508693 |
| C9 | C11 | 1.437030 |
| C9 | C10 | 1.427885 |
| C10 | N12 | 1.347247 |
| C11 | C14 | 1.400993 |
| C11 | C52 | 1.506085 |
| N12 | C13 | 1.337320 |
| N12 | Tm37 | 2.513197 |
| C13 | C17 | 1.505844 |
| C13 | C14 | 1.407853 |
| C14 | H50 | 1.095287 |
| C15 | N19 | 1.341214 |
| C15 | O16 | 1.267472 |
| O16 | Tm37 | 2.377256 |
| C17 | O18 | 1.267445 |
| C17 | N20 | 1.342687 |
| O18 | Tm37 | 2.364214 |
| N19 | C25 | 1.461354 |
| N19 | C21 | 1.461642 |
| N20 | C33 | 1.461810 |
| N20 | C29 | 1.461894 |
| C21 | H22 | 1.107124 |
| C21 | H24 | 1.104623 |
| C21 | H23 | 1.100206 |
| C25 | H27 | 1.103994 |
| C25 | H28 | 1.107711 |
| C25 | H26 | 1.100343 |
| C29 | H30 | 1.100352 |
| C29 | H32 | 1.104402 |
| C29 | H31 | 1.107170 |
| C33 | H35 | 1.104601 |
| C33 | H36 | 1.100016 |
| C33 | H34 | 1.107633 |
| Tm37 | O49 | 2.492478 |
| Tm37 | O48 | 2.537172 |
| Tm37 | O44 | 2.484615 |
| Tm37 | O45 | 2.554124 |
| Tm37 | O40 | 2.494315 |
| Tm37 | O41 | 2.491384 |
| N38 | O40 | 1.276326 |
| N38 | O39 | 1.234047 |
| N38 | O41 | 1.278093 |
| N42 | O44 | 1.280443 |
| N42 | O45 | 1.272648 |
| N42 | O43 | 1.234792 |
| N46 | O49 | 1.278831 |
| N46 | O48 | 1.274935 |
| N46 | O47 | 1.234844 |
| C52 | H53 | 1.104390 |
| C52 | H55 | 1.102835 |
| C52 | H54 | 1.107766 |
| C56 | H58 | 1.104574 |
| C56 | H57 | 1.098235 |
| C56 | H59 | 1.108405 |
| C60 | H63 | 1.099723 |
| C60 | H62 | 1.102842 |
| C60 | H61 | 1.108488 |
| C64 | H67 | 1.104192 |
| C64 | H65 | 1.102725 |
| C64 | H66 | 1.107433 |
Solvation input
| CPCM Dielectric | -0.10120323Eh |
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 |
| Tm | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.99921292 | Eh |
| Nuclear Repulsion | 5539.30785020 | Eh |
| Electronic Energy | -7639.30706312 | Eh |
| One Electron Energy | -13917.88979888 | Eh |
| Two Electron Energy | 6278.58273576 | Eh |
| Potential Energy | -4153.09997013 | Eh |
| Kinetic Energy | 2053.10075721 | Eh |
| Virial Ratio | 2.02284274 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.01861 | -12.22614 | 1.79247 |
| y | -207.87702 | 197.81162 | -10.06539 |
| z | -65.38934 | 62.69476 | -2.69458 |
| μ [Debye] | 26.87414 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.99921292 | Eh |
| Dispersion correction | -0.10007081 | Eh |
| Final Single Point Energy | -2100.09928373 | Eh |
| CPCM Dielectric | -0.10120323 | Eh |
| Nuclear Repulsion | 5539.3078502 | Eh |
| Zero point vibrational energy | 0.48421201 | Eh |
| Total enthalpy | -2099.57054745 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07486792 | Eh |
| Rotational entropy | 0.01791707 | Eh |
| Translational entropy | 0.02169324 | Eh |
| Final entropy | 0.11447823 | Eh |
| Final Gibbs free energy | -2099.68502568 | Eh |
Report data
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