GENERAL INFO
| Title: | Y_position,_CF3_group,_Gd_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445899 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16F6GdN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.426246 |
| C1 | C54 | 1.518973 |
| C1 | C2 | 1.390025 |
| C2 | C4 | 1.413538 |
| C2 | H11 | 1.094059 |
| C3 | C7 | 1.437357 |
| C3 | C5 | 1.428352 |
| C4 | N6 | 1.335413 |
| C4 | C19 | 1.510312 |
| C5 | C10 | 1.450324 |
| C5 | N6 | 1.348803 |
| N6 | Gd41 | 2.584280 |
| C7 | C8 | 1.375482 |
| C7 | H12 | 1.095434 |
| C8 | H13 | 1.095452 |
| C8 | C9 | 1.437005 |
| C9 | C14 | 1.426199 |
| C9 | C10 | 1.427875 |
| C10 | N15 | 1.346818 |
| C14 | C17 | 1.389803 |
| C14 | C58 | 1.518431 |
| N15 | C16 | 1.333845 |
| N15 | Gd41 | 2.626690 |
| C16 | C21 | 1.510782 |
| C16 | C17 | 1.415376 |
| C17 | H18 | 1.092991 |
| C19 | N23 | 1.338223 |
| C19 | O20 | 1.265826 |
| O20 | Gd41 | 2.449693 |
| C21 | O22 | 1.265862 |
| C21 | N24 | 1.340325 |
| O22 | Gd41 | 2.427313 |
| N23 | C29 | 1.461868 |
| N23 | C25 | 1.462478 |
| N24 | C37 | 1.462561 |
| N24 | C33 | 1.463054 |
| C25 | H26 | 1.106796 |
| C25 | H28 | 1.104565 |
| C25 | H27 | 1.100462 |
| C29 | H31 | 1.103853 |
| C29 | H32 | 1.107565 |
| C29 | H30 | 1.100264 |
| C33 | H35 | 1.106994 |
| C33 | H36 | 1.103999 |
| C33 | H34 | 1.100647 |
| C37 | H39 | 1.104249 |
| C37 | H40 | 1.099989 |
| C37 | H38 | 1.107466 |
| Gd41 | O53 | 2.556800 |
| Gd41 | O52 | 2.555831 |
| Gd41 | O48 | 2.529733 |
| Gd41 | O49 | 2.563293 |
| Gd41 | O44 | 2.519831 |
| Gd41 | O45 | 2.532631 |
| N42 | O44 | 1.280192 |
| N42 | O43 | 1.230503 |
| N42 | O45 | 1.279721 |
| N46 | O49 | 1.276834 |
| N46 | O47 | 1.231235 |
| N46 | O48 | 1.281128 |
| N50 | O53 | 1.277432 |
| N50 | O52 | 1.279080 |
| N50 | O51 | 1.233228 |
| C54 | F55 | 1.350349 |
| C54 | F56 | 1.360028 |
| C54 | F57 | 1.360703 |
| C58 | F59 | 1.350841 |
| C58 | F61 | 1.360135 |
| C58 | F60 | 1.360868 |
Solvation input
| CPCM Dielectric | -0.08674201Eh |
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 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2613.14306954 | Eh |
| Nuclear Repulsion | 6424.21502989 | Eh |
| Electronic Energy | -9037.35809943 | Eh |
| One Electron Energy | -16399.36873887 | Eh |
| Two Electron Energy | 7362.01063944 | Eh |
| Potential Energy | -5178.37960685 | Eh |
| Kinetic Energy | 2565.23653731 | Eh |
| Virial Ratio | 2.01867529 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.44321 | 12.02320 | -0.42001 |
| y | -182.88867 | 176.12799 | -6.76068 |
| z | -54.72433 | 53.26302 | -1.46131 |
| μ [Debye] | 17.61350 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2613.14306954 | Eh |
| Dispersion correction | -0.09378582 | Eh |
| Final Single Point Energy | -2613.23685536 | Eh |
| CPCM Dielectric | -0.08674201 | Eh |
| Nuclear Repulsion | 6424.21502989 | Eh |
| Zero point vibrational energy | 0.38473701 | Eh |
| Total enthalpy | -2612.80643183 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07763129 | Eh |
| Rotational entropy | 0.01834067 | Eh |
| Translational entropy | 0.02181917 | Eh |
| Final entropy | 0.11779112 | Eh |
| Final Gibbs free energy | -2612.92422295 | Eh |
Report data
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