GENERAL INFO
| Title: | X_position,_OMe_group,_Gd_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438780 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22GdN7O13 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.416419 |
| C1 | C2 | 1.391097 |
| C1 | H53 | 1.096861 |
| C2 | H11 | 1.095065 |
| C2 | C4 | 1.415366 |
| C3 | C5 | 1.425655 |
| C3 | C7 | 1.446386 |
| C4 | C17 | 1.509203 |
| C4 | N6 | 1.339400 |
| C5 | C10 | 1.447009 |
| C5 | N6 | 1.348384 |
| N6 | Gd39 | 2.562060 |
| C7 | C8 | 1.391788 |
| C7 | O59 | 1.361915 |
| C8 | C9 | 1.445633 |
| C8 | O54 | 1.362023 |
| C9 | C10 | 1.425633 |
| C9 | C12 | 1.416489 |
| C10 | N13 | 1.345918 |
| C12 | H52 | 1.096868 |
| C12 | C15 | 1.391011 |
| N13 | C14 | 1.338055 |
| N13 | Gd39 | 2.598197 |
| C14 | C19 | 1.509051 |
| C14 | C15 | 1.416897 |
| C15 | H16 | 1.094482 |
| C17 | O18 | 1.267142 |
| C17 | N21 | 1.340481 |
| O18 | Gd39 | 2.448486 |
| C19 | N22 | 1.341805 |
| C19 | O20 | 1.267377 |
| O20 | Gd39 | 2.431802 |
| N21 | C27 | 1.461543 |
| N21 | C23 | 1.462003 |
| N22 | C35 | 1.462148 |
| N22 | C31 | 1.462336 |
| C23 | H26 | 1.104658 |
| C23 | H25 | 1.100288 |
| C23 | H24 | 1.106974 |
| C27 | H28 | 1.100268 |
| C27 | H29 | 1.104099 |
| C27 | H30 | 1.107663 |
| C31 | H33 | 1.107062 |
| C31 | H34 | 1.104185 |
| C31 | H32 | 1.100539 |
| C35 | H38 | 1.099975 |
| C35 | H37 | 1.104475 |
| C35 | H36 | 1.107586 |
| Gd39 | O51 | 2.554723 |
| Gd39 | O50 | 2.571711 |
| Gd39 | O42 | 2.531271 |
| Gd39 | O43 | 2.542691 |
| Gd39 | O47 | 2.576733 |
| Gd39 | O46 | 2.538337 |
| N40 | O41 | 1.232177 |
| N40 | O42 | 1.279671 |
| N40 | O43 | 1.278293 |
| N44 | O45 | 1.233285 |
| N44 | O47 | 1.275692 |
| N44 | O46 | 1.280090 |
| N48 | O49 | 1.234144 |
| N48 | O50 | 1.277448 |
| N48 | O51 | 1.278241 |
| O54 | C55 | 1.443589 |
| C55 | H57 | 1.107636 |
| C55 | H58 | 1.107330 |
| C55 | H56 | 1.102223 |
| O59 | C60 | 1.443742 |
| C60 | H61 | 1.107585 |
| C60 | H63 | 1.107357 |
| C60 | H62 | 1.102162 |
Solvation input
| CPCM Dielectric | -0.09856582Eh |
Parameters: |
|
| Epsilon | 80.4000 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| N | 1.8600 |
| H | 1.3200 |
| O | 1.8240 |
| Gd | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2168.78011821 | Eh |
| Nuclear Repulsion | 5489.34621293 | Eh |
| Electronic Energy | -7658.12633114 | Eh |
| One Electron Energy | -13913.45754131 | Eh |
| Two Electron Energy | 6255.33121016 | Eh |
| Potential Energy | -4291.99602449 | Eh |
| Kinetic Energy | 2123.21590627 | Eh |
| Virial Ratio | 2.02146000 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -136.47872 | 130.22848 | -6.25023 |
| y | -156.37487 | 149.33042 | -7.04446 |
| z | 0.20633 | 0.39682 | 0.60315 |
| μ [Debye] | 23.98650 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2168.78011821 | Eh |
| Dispersion correction | -0.09452413 | Eh |
| Final Single Point Energy | -2168.87464234 | Eh |
| CPCM Dielectric | -0.09856582 | Eh |
| Nuclear Repulsion | 5489.34621293 | Eh |
| Zero point vibrational energy | 0.43878145 | Eh |
| Total enthalpy | -2168.39180096 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07482593 | Eh |
| Rotational entropy | 0.01797929 | Eh |
| Translational entropy | 0.02167821 | Eh |
| Final entropy | 0.11448343 | Eh |
| Final Gibbs free energy | -2168.50628438 | Eh |
Report data
This HTML file
