GENERAL INFO
| Title: | Y_position,_CN_group,_Gd_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445884 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16GdN9O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.429465 |
| C1 | C54 | 1.433744 |
| C1 | C2 | 1.399729 |
| C2 | C4 | 1.411846 |
| C2 | H11 | 1.095100 |
| C3 | C5 | 1.426384 |
| C3 | C7 | 1.434132 |
| C4 | N6 | 1.337724 |
| C4 | C19 | 1.511342 |
| C5 | C10 | 1.449358 |
| C5 | N6 | 1.347424 |
| N6 | Gd41 | 2.589510 |
| C7 | C8 | 1.376345 |
| C7 | H12 | 1.098137 |
| C8 | H13 | 1.097983 |
| C8 | C9 | 1.433719 |
| C9 | C10 | 1.425772 |
| C9 | C14 | 1.429256 |
| C10 | N15 | 1.345349 |
| C14 | C17 | 1.399584 |
| C14 | C56 | 1.433639 |
| N15 | C16 | 1.336153 |
| N15 | Gd41 | 2.632792 |
| C16 | C21 | 1.511936 |
| C16 | C17 | 1.413841 |
| C17 | H18 | 1.093998 |
| C19 | N23 | 1.337865 |
| C19 | O20 | 1.265346 |
| O20 | Gd41 | 2.452674 |
| C21 | O22 | 1.265434 |
| C21 | N24 | 1.340006 |
| O22 | Gd41 | 2.429612 |
| N23 | C29 | 1.461937 |
| N23 | C25 | 1.462451 |
| N24 | C33 | 1.462972 |
| N24 | C37 | 1.462647 |
| C25 | H28 | 1.104606 |
| C25 | H26 | 1.106748 |
| C25 | H27 | 1.100497 |
| C29 | H32 | 1.107533 |
| C29 | H31 | 1.103839 |
| C29 | H30 | 1.100261 |
| C33 | H35 | 1.106989 |
| C33 | H36 | 1.104001 |
| C33 | H34 | 1.100717 |
| C37 | H39 | 1.104229 |
| C37 | H40 | 1.099976 |
| C37 | H38 | 1.107457 |
| Gd41 | O53 | 2.551090 |
| Gd41 | O52 | 2.552445 |
| Gd41 | O48 | 2.528575 |
| Gd41 | O49 | 2.561069 |
| Gd41 | O45 | 2.531311 |
| Gd41 | O44 | 2.517966 |
| N42 | O45 | 1.279871 |
| N42 | O43 | 1.230091 |
| N42 | O44 | 1.280535 |
| N46 | O49 | 1.277131 |
| N46 | O47 | 1.230939 |
| N46 | O48 | 1.281217 |
| N50 | O53 | 1.277838 |
| N50 | O52 | 1.279267 |
| N50 | O51 | 1.232737 |
| C54 | N55 | 1.171548 |
| C56 | N57 | 1.171592 |
Solvation input
| CPCM Dielectric | -0.09757247Eh |
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 | -2124.29652579 | Eh |
| Nuclear Repulsion | 5239.78687974 | Eh |
| Electronic Energy | -7364.08340553 | Eh |
| One Electron Energy | -13346.15693387 | Eh |
| Two Electron Energy | 5982.07352835 | Eh |
| Potential Energy | -4203.50943350 | Eh |
| Kinetic Energy | 2079.21290771 | Eh |
| Virial Ratio | 2.02168302 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.07499 | 14.47237 | -0.60261 |
| y | -151.35461 | 145.93546 | -5.41915 |
| z | -45.06402 | 44.03876 | -1.02526 |
| μ [Debye] | 14.10217 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2124.29652579 | Eh |
| Dispersion correction | -0.0906862 | Eh |
| Final Single Point Energy | -2124.38721199 | Eh |
| CPCM Dielectric | -0.09757247 | Eh |
| Nuclear Repulsion | 5239.78687974 | Eh |
| Zero point vibrational energy | 0.37362412 | Eh |
| Total enthalpy | -2123.97164353 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07067409 | Eh |
| Rotational entropy | 0.01794481 | Eh |
| Translational entropy | 0.02165849 | Eh |
| Final entropy | 0.1102774 | Eh |
| Final Gibbs free energy | -2124.08192093 | Eh |
Report data
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