GENERAL INFO
| Title: | tetra-Me_Gd_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467209 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C22H26GdN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.437407 |
| C1 | C64 | 1.505644 |
| C1 | C2 | 1.400735 |
| C2 | H51 | 1.096235 |
| C2 | C4 | 1.405685 |
| C3 | C5 | 1.429673 |
| C3 | C7 | 1.456323 |
| C4 | N6 | 1.338793 |
| C4 | C15 | 1.506336 |
| C5 | N6 | 1.350515 |
| C5 | C10 | 1.451350 |
| N6 | Gd37 | 2.545666 |
| C7 | C60 | 1.507860 |
| C7 | C8 | 1.397360 |
| C8 | C9 | 1.454746 |
| C8 | C56 | 1.508688 |
| C9 | C10 | 1.429089 |
| C9 | C11 | 1.436796 |
| C10 | N12 | 1.348347 |
| C11 | C14 | 1.400175 |
| C11 | C52 | 1.506112 |
| N12 | C13 | 1.337826 |
| N12 | Gd37 | 2.580704 |
| C13 | C17 | 1.505718 |
| C13 | C14 | 1.407568 |
| C14 | H50 | 1.095574 |
| C15 | N19 | 1.341223 |
| C15 | O16 | 1.267277 |
| O16 | Gd37 | 2.436228 |
| C17 | N20 | 1.342999 |
| C17 | O18 | 1.267513 |
| O18 | Gd37 | 2.422887 |
| N19 | C25 | 1.461161 |
| N19 | C21 | 1.461578 |
| N20 | C33 | 1.461746 |
| N20 | C29 | 1.462186 |
| C21 | H23 | 1.100186 |
| C21 | H24 | 1.104793 |
| C21 | H22 | 1.106974 |
| C25 | H27 | 1.104090 |
| C25 | H28 | 1.107717 |
| C25 | H26 | 1.100346 |
| C29 | H30 | 1.100326 |
| C29 | H32 | 1.104446 |
| C29 | H31 | 1.107078 |
| C33 | H35 | 1.104642 |
| C33 | H36 | 1.100054 |
| C33 | H34 | 1.107652 |
| Gd37 | O44 | 2.541230 |
| Gd37 | O49 | 2.568621 |
| Gd37 | O48 | 2.576338 |
| Gd37 | O45 | 2.582042 |
| Gd37 | O40 | 2.543049 |
| Gd37 | O41 | 2.547341 |
| N38 | O40 | 1.278357 |
| N38 | O39 | 1.233664 |
| N38 | O41 | 1.277918 |
| N42 | O44 | 1.279936 |
| N42 | O45 | 1.274712 |
| N42 | O43 | 1.234362 |
| N46 | O49 | 1.277170 |
| N46 | O48 | 1.277275 |
| N46 | O47 | 1.235097 |
| C52 | H53 | 1.104486 |
| C52 | H55 | 1.102706 |
| C52 | H54 | 1.107789 |
| C56 | H58 | 1.104662 |
| C56 | H57 | 1.098205 |
| C56 | H59 | 1.108400 |
| C60 | H63 | 1.099688 |
| C60 | H62 | 1.102977 |
| C60 | H61 | 1.108471 |
| C64 | H67 | 1.104234 |
| C64 | H65 | 1.102680 |
| C64 | H66 | 1.107411 |
Solvation input
| CPCM Dielectric | -0.10124278Eh |
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 |
| Gd | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2097.07727064 | Eh |
| Nuclear Repulsion | 5492.96776191 | Eh |
| Electronic Energy | -7590.04503255 | Eh |
| One Electron Energy | -13820.17898573 | Eh |
| Two Electron Energy | 6230.13395319 | Eh |
| Potential Energy | -4148.67763678 | Eh |
| Kinetic Energy | 2051.60036614 | Eh |
| Virial Ratio | 2.02216655 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.97287 | -7.51857 | 1.45430 |
| y | -203.72815 | 193.26144 | -10.46671 |
| z | -63.94830 | 61.22199 | -2.72631 |
| μ [Debye] | 27.73937 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2097.07727064 | Eh |
| Dispersion correction | -0.10152046 | Eh |
| Final Single Point Energy | -2097.1787911 | Eh |
| CPCM Dielectric | -0.10124278 | Eh |
| Nuclear Repulsion | 5492.96776191 | Eh |
| Zero point vibrational energy | 0.48366628 | Eh |
| Total enthalpy | -2096.65033094 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07565916 | Eh |
| Rotational entropy | 0.01794233 | Eh |
| Translational entropy | 0.02167049 | Eh |
| Final entropy | 0.11527198 | Eh |
| Final Gibbs free energy | -2096.76560292 | Eh |
Report data
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