GENERAL INFO
| Title: | hexa-F_Sm_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467192 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C18H12F6N7O11Sm |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.397273 |
| C1 | C3 | 1.414234 |
| C1 | F51 | 1.329434 |
| C2 | F55 | 1.334549 |
| C2 | C4 | 1.411191 |
| C3 | C5 | 1.430407 |
| C3 | C7 | 1.434001 |
| C4 | N6 | 1.337747 |
| C4 | C15 | 1.511745 |
| C5 | C10 | 1.450866 |
| C5 | N6 | 1.344999 |
| N6 | Sm37 | 2.643339 |
| C7 | C8 | 1.379718 |
| C7 | F54 | 1.336847 |
| C8 | F53 | 1.337113 |
| C8 | C9 | 1.433257 |
| C9 | C11 | 1.414189 |
| C9 | C10 | 1.430190 |
| C10 | N12 | 1.342118 |
| C11 | F50 | 1.330232 |
| C11 | C14 | 1.397494 |
| N12 | C13 | 1.335487 |
| N12 | Sm37 | 2.679319 |
| C13 | C17 | 1.511471 |
| C13 | C14 | 1.412964 |
| C14 | F52 | 1.334578 |
| C15 | N19 | 1.335676 |
| C15 | O16 | 1.264646 |
| O16 | Sm37 | 2.488605 |
| C17 | O18 | 1.264946 |
| C17 | N20 | 1.337367 |
| O18 | Sm37 | 2.469028 |
| N19 | C25 | 1.462137 |
| N19 | C21 | 1.460843 |
| N20 | C33 | 1.462756 |
| N20 | C29 | 1.461396 |
| C21 | H22 | 1.104806 |
| C21 | H24 | 1.105455 |
| C21 | H23 | 1.100404 |
| C25 | H28 | 1.107443 |
| C25 | H27 | 1.103450 |
| C25 | H26 | 1.100522 |
| C29 | H30 | 1.100296 |
| C29 | H32 | 1.105204 |
| C29 | H31 | 1.104798 |
| C33 | H34 | 1.107323 |
| C33 | H35 | 1.103769 |
| C33 | H36 | 1.100310 |
| Sm37 | O41 | 2.550071 |
| Sm37 | O40 | 2.540602 |
| Sm37 | O45 | 2.577716 |
| Sm37 | O49 | 2.571845 |
| Sm37 | O48 | 2.570708 |
| Sm37 | O44 | 2.547494 |
| N38 | O39 | 1.229361 |
| N38 | O41 | 1.280397 |
| N38 | O40 | 1.281446 |
| N42 | O43 | 1.230435 |
| N42 | O45 | 1.277006 |
| N42 | O44 | 1.282125 |
| N46 | O49 | 1.278352 |
| N46 | O48 | 1.279828 |
| N46 | O47 | 1.232140 |
Solvation input
| CPCM Dielectric | -0.07607872Eh |
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 |
| Sm | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2533.41975799 | Eh |
| Nuclear Repulsion | 6037.04874691 | Eh |
| Electronic Energy | -8570.46850489 | Eh |
| One Electron Energy | -15518.13942600 | Eh |
| Two Electron Energy | 6947.67092110 | Eh |
| Potential Energy | -5020.48557967 | Eh |
| Kinetic Energy | 2487.06582168 | Eh |
| Virial Ratio | 2.01863800 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.61630 | 28.09240 | -1.52390 |
| y | -138.34068 | 132.04575 | -6.29493 |
| z | -39.76870 | 38.41240 | -1.35630 |
| μ [Debye] | 16.81971 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2533.41975799 | Eh |
| Dispersion correction | -0.08425611 | Eh |
| Final Single Point Energy | -2533.50401409 | Eh |
| CPCM Dielectric | -0.07607872 | Eh |
| Nuclear Repulsion | 6037.04874691 | Eh |
| Zero point vibrational energy | 0.32844911 | Eh |
| Total enthalpy | -2533.13172361 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07410968 | Eh |
| Rotational entropy | 0.01811338 | Eh |
| Translational entropy | 0.02175612 | Eh |
| Final entropy | 0.11397917 | Eh |
| Final Gibbs free energy | -2533.24570278 | Eh |
Report data
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