GENERAL INFO
| Title: | Y_position,_H_group,_Gd_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438304 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C18H18GdN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.416972 |
| C1 | H54 | 1.098675 |
| C1 | C2 | 1.391619 |
| C2 | H11 | 1.095363 |
| C2 | C4 | 1.415558 |
| C3 | C5 | 1.427462 |
| C3 | C7 | 1.439051 |
| C4 | N6 | 1.339098 |
| C4 | C19 | 1.509649 |
| C5 | C10 | 1.447131 |
| C5 | N6 | 1.349245 |
| N6 | Gd41 | 2.564275 |
| C7 | C8 | 1.375623 |
| C7 | H12 | 1.098556 |
| C8 | H13 | 1.098556 |
| C8 | C9 | 1.438630 |
| C9 | C14 | 1.416810 |
| C9 | C10 | 1.427176 |
| C10 | N15 | 1.347169 |
| C14 | H55 | 1.098641 |
| C14 | C17 | 1.391355 |
| N15 | C16 | 1.337579 |
| N15 | Gd41 | 2.605168 |
| C16 | C21 | 1.510202 |
| C16 | C17 | 1.417663 |
| C17 | H18 | 1.094211 |
| C19 | N23 | 1.340081 |
| C19 | O20 | 1.266785 |
| O20 | Gd41 | 2.456668 |
| C21 | O22 | 1.267008 |
| C21 | N24 | 1.342186 |
| O22 | Gd41 | 2.434887 |
| N23 | C29 | 1.461496 |
| N23 | C25 | 1.461856 |
| N24 | C33 | 1.462355 |
| N24 | C37 | 1.462230 |
| C25 | H28 | 1.104861 |
| C25 | H26 | 1.106861 |
| C25 | H27 | 1.100172 |
| C29 | H32 | 1.107768 |
| C29 | H31 | 1.103966 |
| C29 | H30 | 1.100362 |
| C33 | H35 | 1.107102 |
| C33 | H36 | 1.104252 |
| C33 | H34 | 1.100454 |
| C37 | H39 | 1.104357 |
| C37 | H40 | 1.100046 |
| C37 | H38 | 1.107667 |
| Gd41 | O49 | 2.568840 |
| Gd41 | O53 | 2.569831 |
| Gd41 | O52 | 2.564247 |
| Gd41 | O48 | 2.538653 |
| Gd41 | O45 | 2.538513 |
| Gd41 | O44 | 2.527484 |
| N42 | O45 | 1.278757 |
| N42 | O43 | 1.231607 |
| N42 | O44 | 1.280003 |
| N46 | O49 | 1.276216 |
| N46 | O47 | 1.232760 |
| N46 | O48 | 1.280087 |
| N50 | O53 | 1.276532 |
| N50 | O52 | 1.278610 |
| N50 | O51 | 1.234446 |
Solvation input
| CPCM Dielectric | -0.09468633Eh |
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 | -1940.15045467 | Eh |
| Nuclear Repulsion | 4638.68142596 | Eh |
| Electronic Energy | -6578.83188064 | Eh |
| One Electron Energy | -11904.20609056 | Eh |
| Two Electron Energy | 5325.37420993 | Eh |
| Potential Energy | -3836.97116679 | Eh |
| Kinetic Energy | 1896.82071211 | Eh |
| Virial Ratio | 2.02284335 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.62051 | 17.76214 | 0.14164 |
| y | -115.90450 | 106.74630 | -9.15821 |
| z | -34.44453 | 32.21067 | -2.23386 |
| μ [Debye] | 23.96350 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1940.15045467 | Eh |
| Dispersion correction | -0.08390259 | Eh |
| Final Single Point Energy | -1940.23435726 | Eh |
| CPCM Dielectric | -0.09468633 | Eh |
| Nuclear Repulsion | 4638.68142596 | Eh |
| Zero point vibrational energy | 0.37705303 | Eh |
| Total enthalpy | -1939.81928698 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06316025 | Eh |
| Rotational entropy | 0.01759797 | Eh |
| Translational entropy | 0.02155587 | Eh |
| Final entropy | 0.1023141 | Eh |
| Final Gibbs free energy | -1939.92160108 | Eh |
Report data
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