GENERAL INFO
| Title: | hexa-F_Gd_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467239 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C18H12F6GdN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.397639 |
| C1 | C3 | 1.414072 |
| C1 | F51 | 1.329410 |
| C2 | F55 | 1.334490 |
| C2 | C4 | 1.411258 |
| C3 | C5 | 1.430023 |
| C3 | C7 | 1.434158 |
| C4 | N6 | 1.337843 |
| C4 | C15 | 1.511487 |
| C5 | C10 | 1.450133 |
| C5 | N6 | 1.344538 |
| N6 | Gd37 | 2.611478 |
| C7 | C8 | 1.379927 |
| C7 | F54 | 1.336798 |
| C8 | F53 | 1.337080 |
| C8 | C9 | 1.433376 |
| C9 | C11 | 1.414121 |
| C9 | C10 | 1.429783 |
| C10 | N12 | 1.341494 |
| C11 | F50 | 1.330261 |
| C11 | C14 | 1.397818 |
| N12 | C13 | 1.335265 |
| N12 | Gd37 | 2.649646 |
| C13 | C17 | 1.511220 |
| C13 | C14 | 1.413114 |
| C14 | F52 | 1.334490 |
| C15 | N19 | 1.335497 |
| C15 | O16 | 1.264762 |
| O16 | Gd37 | 2.462135 |
| C17 | O18 | 1.265039 |
| C17 | N20 | 1.337240 |
| O18 | Gd37 | 2.442442 |
| N19 | C25 | 1.462237 |
| N19 | C21 | 1.460803 |
| N20 | C33 | 1.462775 |
| N20 | C29 | 1.461467 |
| C21 | H22 | 1.104772 |
| C21 | H24 | 1.105486 |
| C21 | H23 | 1.100389 |
| C25 | H28 | 1.107441 |
| C25 | H27 | 1.103367 |
| C25 | H26 | 1.100532 |
| C29 | H30 | 1.100226 |
| C29 | H32 | 1.105184 |
| C29 | H31 | 1.104770 |
| C33 | H34 | 1.107303 |
| C33 | H35 | 1.103732 |
| C33 | H36 | 1.100365 |
| Gd37 | O41 | 2.525508 |
| Gd37 | O40 | 2.512455 |
| Gd37 | O45 | 2.555451 |
| Gd37 | O49 | 2.546069 |
| Gd37 | O48 | 2.547785 |
| Gd37 | O44 | 2.521061 |
| N38 | O39 | 1.229341 |
| N38 | O41 | 1.280182 |
| N38 | O40 | 1.281075 |
| N42 | O43 | 1.230282 |
| N42 | O45 | 1.276818 |
| N42 | O44 | 1.281973 |
| N46 | O49 | 1.278074 |
| N46 | O48 | 1.279510 |
| N46 | O47 | 1.232137 |
Solvation input
| CPCM Dielectric | -0.07609659Eh |
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 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2534.60541303 | Eh |
| Nuclear Repulsion | 6058.08907584 | Eh |
| Electronic Energy | -8592.69448888 | Eh |
| One Electron Energy | -15562.28994010 | Eh |
| Two Electron Energy | 6969.59545122 | Eh |
| Potential Energy | -5022.25375982 | Eh |
| Kinetic Energy | 2487.64834679 | Eh |
| Virial Ratio | 2.01887609 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.14920 | 25.79949 | -1.34971 |
| y | -143.24407 | 137.05726 | -6.18680 |
| z | -41.65287 | 40.35393 | -1.29894 |
| μ [Debye] | 16.43062 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2534.60541303 | Eh |
| Dispersion correction | -0.08610318 | Eh |
| Final Single Point Energy | -2534.69151621 | Eh |
| CPCM Dielectric | -0.07609659 | Eh |
| Nuclear Repulsion | 6058.08907584 | Eh |
| Zero point vibrational energy | 0.32872273 | Eh |
| Total enthalpy | -2534.31909168 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07374053 | Eh |
| Rotational entropy | 0.01810355 | Eh |
| Translational entropy | 0.02176872 | Eh |
| Final entropy | 0.11361279 | Eh |
| Final Gibbs free energy | -2534.43270448 | Eh |
Report data
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