GENERAL INFO
| Title: | hexa-F_Dy_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467241 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C18H12DyF6N7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.397896 |
| C1 | C3 | 1.413964 |
| C1 | F51 | 1.329389 |
| C2 | F55 | 1.334446 |
| C2 | C4 | 1.411450 |
| C3 | C5 | 1.429632 |
| C3 | C7 | 1.434319 |
| C4 | N6 | 1.337947 |
| C4 | C15 | 1.511242 |
| C5 | C10 | 1.449488 |
| C5 | N6 | 1.344252 |
| N6 | Dy37 | 2.583764 |
| C7 | C8 | 1.380100 |
| C7 | F54 | 1.336788 |
| C8 | F53 | 1.337067 |
| C8 | C9 | 1.433500 |
| C9 | C11 | 1.414047 |
| C9 | C10 | 1.429397 |
| C10 | N12 | 1.341031 |
| C11 | F50 | 1.330291 |
| C11 | C14 | 1.398071 |
| N12 | C13 | 1.335167 |
| N12 | Dy37 | 2.624405 |
| C13 | C17 | 1.510905 |
| C13 | C14 | 1.413273 |
| C14 | F52 | 1.334472 |
| C15 | N19 | 1.335461 |
| C15 | O16 | 1.264811 |
| O16 | Dy37 | 2.436077 |
| C17 | O18 | 1.264953 |
| C17 | N20 | 1.337252 |
| O18 | Dy37 | 2.418834 |
| N19 | C25 | 1.462319 |
| N19 | C21 | 1.460813 |
| N20 | C33 | 1.462837 |
| N20 | C29 | 1.461573 |
| C21 | H22 | 1.104753 |
| C21 | H24 | 1.105490 |
| C21 | H23 | 1.100339 |
| C25 | H28 | 1.107444 |
| C25 | H27 | 1.103329 |
| C25 | H26 | 1.100503 |
| C29 | H30 | 1.100181 |
| C29 | H32 | 1.105162 |
| C29 | H31 | 1.104754 |
| C33 | H34 | 1.107311 |
| C33 | H35 | 1.103675 |
| C33 | H36 | 1.100424 |
| Dy37 | O41 | 2.501547 |
| Dy37 | O40 | 2.486174 |
| Dy37 | O45 | 2.536187 |
| Dy37 | O49 | 2.522298 |
| Dy37 | O48 | 2.525388 |
| Dy37 | O44 | 2.496986 |
| N38 | O39 | 1.229322 |
| N38 | O41 | 1.280109 |
| N38 | O40 | 1.280627 |
| N42 | O43 | 1.230194 |
| N42 | O45 | 1.276415 |
| N42 | O44 | 1.282053 |
| N46 | O49 | 1.277748 |
| N46 | O48 | 1.279277 |
| N46 | O47 | 1.232169 |
Solvation input
| CPCM Dielectric | -0.07606674Eh |
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 |
| Dy | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2535.77941038 | Eh |
| Nuclear Repulsion | 6076.78724506 | Eh |
| Electronic Energy | -8612.56665544 | Eh |
| One Electron Energy | -15601.71314146 | Eh |
| Two Electron Energy | 6989.14648601 | Eh |
| Potential Energy | -5024.01849314 | Eh |
| Kinetic Energy | 2488.23908276 | Eh |
| Virial Ratio | 2.01910601 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.48085 | 23.29489 | -1.18596 |
| y | -146.46047 | 140.37235 | -6.08813 |
| z | -42.74097 | 41.46017 | -1.28080 |
| μ [Debye] | 16.09828 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2535.77941038 | Eh |
| Dispersion correction | -0.0852483 | Eh |
| Final Single Point Energy | -2535.86465868 | Eh |
| CPCM Dielectric | -0.07606674 | Eh |
| Nuclear Repulsion | 6076.78724506 | Eh |
| Zero point vibrational energy | 0.32896874 | Eh |
| Total enthalpy | -2535.4921115 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07341376 | Eh |
| Rotational entropy | 0.01809477 | Eh |
| Translational entropy | 0.02177829 | Eh |
| Final entropy | 0.11328683 | Eh |
| Final Gibbs free energy | -2535.60539834 | Eh |
Report data
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