GENERAL INFO
| Title: | tetra-Me_Sm_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467162 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C22H26N7O11Sm |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.400409 |
| C1 | C3 | 1.437451 |
| C1 | C64 | 1.505656 |
| C2 | H51 | 1.096394 |
| C2 | C4 | 1.405437 |
| C3 | C7 | 1.456173 |
| C3 | C5 | 1.430347 |
| C4 | N6 | 1.338975 |
| C4 | C15 | 1.506416 |
| C5 | N6 | 1.351038 |
| C5 | C10 | 1.452140 |
| N6 | Sm37 | 2.577925 |
| C7 | C8 | 1.397039 |
| C7 | C60 | 1.507923 |
| C8 | C9 | 1.454513 |
| C8 | C56 | 1.508779 |
| C9 | C11 | 1.436667 |
| C9 | C10 | 1.429639 |
| C10 | N12 | 1.349038 |
| C11 | C52 | 1.506094 |
| C11 | C14 | 1.399784 |
| N12 | C13 | 1.338131 |
| N12 | Sm37 | 2.613267 |
| C13 | C17 | 1.505820 |
| C13 | C14 | 1.407493 |
| C14 | H50 | 1.095709 |
| C15 | N19 | 1.341255 |
| C15 | O16 | 1.267114 |
| O16 | Sm37 | 2.463378 |
| C17 | O18 | 1.267522 |
| C17 | N20 | 1.343150 |
| O18 | Sm37 | 2.449539 |
| N19 | C25 | 1.461077 |
| N19 | C21 | 1.461651 |
| N20 | C29 | 1.462402 |
| N20 | C33 | 1.461698 |
| C21 | H24 | 1.104871 |
| C21 | H22 | 1.106915 |
| C21 | H23 | 1.100197 |
| C25 | H27 | 1.104168 |
| C25 | H28 | 1.107716 |
| C25 | H26 | 1.100335 |
| C29 | H32 | 1.104473 |
| C29 | H30 | 1.100288 |
| C29 | H31 | 1.107058 |
| C33 | H35 | 1.104611 |
| C33 | H36 | 1.100108 |
| C33 | H34 | 1.107691 |
| Sm37 | O44 | 2.568420 |
| Sm37 | O49 | 2.596969 |
| Sm37 | O48 | 2.597774 |
| Sm37 | O45 | 2.599917 |
| Sm37 | O40 | 2.566395 |
| Sm37 | O41 | 2.573432 |
| N38 | O40 | 1.279232 |
| N38 | O39 | 1.233391 |
| N38 | O41 | 1.277988 |
| N42 | O43 | 1.234256 |
| N42 | O44 | 1.279917 |
| N42 | O45 | 1.275444 |
| N46 | O49 | 1.276983 |
| N46 | O48 | 1.278023 |
| N46 | O47 | 1.235113 |
| C52 | H55 | 1.102673 |
| C52 | H53 | 1.104528 |
| C52 | H54 | 1.107794 |
| C56 | H58 | 1.104697 |
| C56 | H57 | 1.098197 |
| C56 | H59 | 1.108378 |
| C60 | H63 | 1.099752 |
| C60 | H62 | 1.102869 |
| C60 | H61 | 1.108450 |
| C64 | H67 | 1.104247 |
| C64 | H65 | 1.102643 |
| C64 | H66 | 1.107396 |
Solvation input
| CPCM Dielectric | -0.10110795Eh |
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 |
| Sm | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2095.89118346 | Eh |
| Nuclear Repulsion | 5471.36771761 | Eh |
| Electronic Energy | -7567.25890107 | Eh |
| One Electron Energy | -13774.90673311 | Eh |
| Two Electron Energy | 6207.64783204 | Eh |
| Potential Energy | -4146.91100868 | Eh |
| Kinetic Energy | 2051.01982522 | Eh |
| Virial Ratio | 2.02187758 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.35348 | -5.08024 | 1.27324 |
| y | -200.15865 | 189.51205 | -10.64660 |
| z | -62.56594 | 59.82792 | -2.73802 |
| μ [Debye] | 28.12887 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2095.89118346 | Eh |
| Dispersion correction | -0.09964162 | Eh |
| Final Single Point Energy | -2095.99082508 | Eh |
| CPCM Dielectric | -0.10110795 | Eh |
| Nuclear Repulsion | 5471.36771761 | Eh |
| Zero point vibrational energy | 0.48343453 | Eh |
| Total enthalpy | -2095.46248648 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07601092 | Eh |
| Rotational entropy | 0.01795399 | Eh |
| Translational entropy | 0.02165699 | Eh |
| Final entropy | 0.1156219 | Eh |
| Final Gibbs free energy | -2095.57810838 | Eh |
Report data
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