GENERAL INFO
| Title: | Y_position,_CF3_group,_Sm_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438245 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16F6N7O11Sm |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.426289 |
| C1 | C54 | 1.519040 |
| C1 | C2 | 1.389792 |
| C2 | C4 | 1.413517 |
| C2 | H11 | 1.094099 |
| C3 | C7 | 1.437124 |
| C3 | C5 | 1.428846 |
| C4 | N6 | 1.335451 |
| C4 | C19 | 1.510686 |
| C5 | C10 | 1.451307 |
| C5 | N6 | 1.349308 |
| N6 | Sm41 | 2.615559 |
| C7 | C8 | 1.375222 |
| C7 | H12 | 1.095402 |
| C8 | H13 | 1.095418 |
| C8 | C9 | 1.436820 |
| C9 | C14 | 1.426245 |
| C9 | C10 | 1.428393 |
| C10 | N15 | 1.347504 |
| C14 | C17 | 1.389558 |
| C14 | C58 | 1.518508 |
| N15 | Sm41 | 2.655206 |
| N15 | C16 | 1.334052 |
| C16 | C21 | 1.510985 |
| C16 | C17 | 1.415232 |
| C17 | H18 | 1.093165 |
| C19 | N23 | 1.338428 |
| C19 | O20 | 1.265721 |
| O20 | Sm41 | 2.475507 |
| C21 | O22 | 1.265752 |
| C21 | N24 | 1.340578 |
| O22 | Sm41 | 2.454554 |
| N23 | C29 | 1.461900 |
| N23 | C25 | 1.462517 |
| N24 | C37 | 1.462442 |
| N24 | C33 | 1.463150 |
| C25 | H26 | 1.106810 |
| C25 | H28 | 1.104576 |
| C25 | H27 | 1.100529 |
| C29 | H31 | 1.103894 |
| C29 | H32 | 1.107558 |
| C29 | H30 | 1.100228 |
| C33 | H36 | 1.104087 |
| C33 | H34 | 1.100590 |
| C33 | H35 | 1.106975 |
| C37 | H38 | 1.107480 |
| C37 | H39 | 1.104274 |
| C37 | H40 | 1.100040 |
| Sm41 | O44 | 2.547053 |
| Sm41 | O45 | 2.558399 |
| Sm41 | O53 | 2.581114 |
| Sm41 | O52 | 2.578302 |
| Sm41 | O48 | 2.557150 |
| Sm41 | O49 | 2.585465 |
| N42 | O44 | 1.280840 |
| N42 | O43 | 1.230485 |
| N42 | O45 | 1.279705 |
| N46 | O48 | 1.281103 |
| N46 | O49 | 1.277127 |
| N46 | O47 | 1.231441 |
| N50 | O53 | 1.277817 |
| N50 | O52 | 1.279437 |
| N50 | O51 | 1.233102 |
| C54 | F55 | 1.350344 |
| C54 | F56 | 1.359985 |
| C54 | F57 | 1.360719 |
| C58 | F59 | 1.350823 |
| C58 | F61 | 1.360069 |
| C58 | F60 | 1.360869 |
Solvation input
| CPCM Dielectric | -0.08674717Eh |
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 |
| Sm | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2611.95713153 | Eh |
| Nuclear Repulsion | 6403.00269051 | Eh |
| Electronic Energy | -9014.95982204 | Eh |
| One Electron Energy | -16354.87849087 | Eh |
| Two Electron Energy | 7339.91866883 | Eh |
| Potential Energy | -5176.61107252 | Eh |
| Kinetic Energy | 2564.65394099 | Eh |
| Virial Ratio | 2.01844428 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.14891 | 14.57086 | -0.57804 |
| y | -176.55698 | 169.67726 | -6.87972 |
| z | -52.62490 | 51.13308 | -1.49182 |
| μ [Debye] | 17.95349 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2611.95713153 | Eh |
| Dispersion correction | -0.09194099 | Eh |
| Final Single Point Energy | -2612.04907252 | Eh |
| CPCM Dielectric | -0.08674717 | Eh |
| Nuclear Repulsion | 6403.00269051 | Eh |
| Zero point vibrational energy | 0.38447248 | Eh |
| Total enthalpy | -2611.6187786 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07803944 | Eh |
| Rotational entropy | 0.01834912 | Eh |
| Translational entropy | 0.02180701 | Eh |
| Final entropy | 0.11819558 | Eh |
| Final Gibbs free energy | -2611.73697417 | Eh |
Report data
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