GENERAL INFO
| Title: | Y_position,_Me_group,_Sm_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438338 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22N7O11Sm |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.431310 |
| C1 | C54 | 1.498598 |
| C1 | C2 | 1.398280 |
| C2 | C4 | 1.411243 |
| C2 | H11 | 1.095849 |
| C3 | C5 | 1.426380 |
| C3 | C7 | 1.437018 |
| C4 | N6 | 1.338590 |
| C4 | C19 | 1.509551 |
| C5 | C10 | 1.450044 |
| C5 | N6 | 1.351316 |
| N6 | Sm41 | 2.582991 |
| C7 | C8 | 1.376853 |
| C7 | H12 | 1.096779 |
| C8 | H13 | 1.096697 |
| C8 | C9 | 1.436584 |
| C9 | C14 | 1.430880 |
| C9 | C10 | 1.426152 |
| C10 | N15 | 1.349492 |
| C14 | C17 | 1.397845 |
| C14 | C58 | 1.498952 |
| N15 | C16 | 1.337257 |
| N15 | Sm41 | 2.620794 |
| C16 | C21 | 1.509840 |
| C16 | C17 | 1.413400 |
| C17 | H18 | 1.094864 |
| C19 | N23 | 1.340546 |
| C19 | O20 | 1.267080 |
| O20 | Sm41 | 2.482405 |
| C21 | O22 | 1.267376 |
| C21 | N24 | 1.342525 |
| O22 | Sm41 | 2.461078 |
| N23 | C29 | 1.461448 |
| N23 | C25 | 1.461910 |
| N24 | C33 | 1.462521 |
| N24 | C37 | 1.462090 |
| C25 | H26 | 1.106906 |
| C25 | H28 | 1.104886 |
| C25 | H27 | 1.100203 |
| C29 | H31 | 1.104068 |
| C29 | H32 | 1.107777 |
| C29 | H30 | 1.100297 |
| C33 | H35 | 1.107072 |
| C33 | H36 | 1.104379 |
| C33 | H34 | 1.100349 |
| C37 | H39 | 1.104391 |
| C37 | H40 | 1.100112 |
| C37 | H38 | 1.107706 |
| Sm41 | O53 | 2.602382 |
| Sm41 | O52 | 2.590598 |
| Sm41 | O48 | 2.567904 |
| Sm41 | O49 | 2.593407 |
| Sm41 | O44 | 2.556702 |
| Sm41 | O45 | 2.569070 |
| N42 | O44 | 1.280321 |
| N42 | O43 | 1.232107 |
| N42 | O45 | 1.278415 |
| N46 | O49 | 1.276153 |
| N46 | O47 | 1.233422 |
| N46 | O48 | 1.279862 |
| N50 | O53 | 1.276281 |
| N50 | O52 | 1.278794 |
| N50 | O51 | 1.235019 |
| C54 | H57 | 1.102240 |
| C54 | H55 | 1.107928 |
| C54 | H56 | 1.107915 |
| C58 | H61 | 1.102344 |
| C58 | H60 | 1.107794 |
| C58 | H59 | 1.108098 |
Solvation input
| CPCM Dielectric | -0.09749542Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2017.44178653 | Eh |
| Nuclear Repulsion | 5031.80477888 | Eh |
| Electronic Energy | -7049.24656541 | Eh |
| One Electron Energy | -12792.20416530 | Eh |
| Two Electron Energy | 5742.95759989 | Eh |
| Potential Energy | -3991.08469752 | Eh |
| Kinetic Energy | 1973.64291099 | Eh |
| Virial Ratio | 2.02219189 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.60143 | 15.61548 | 0.01405 |
| y | -153.88886 | 143.83475 | -10.05412 |
| z | -45.82912 | 43.34237 | -2.48675 |
| μ [Debye] | 26.32563 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2017.44178653 | Eh |
| Dispersion correction | -0.09010961 | Eh |
| Final Single Point Energy | -2017.53189614 | Eh |
| CPCM Dielectric | -0.09749542 | Eh |
| Nuclear Repulsion | 5031.80477888 | Eh |
| Zero point vibrational energy | 0.43053573 | Eh |
| Total enthalpy | -2017.05983222 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06975552 | Eh |
| Rotational entropy | 0.01779338 | Eh |
| Translational entropy | 0.02160029 | Eh |
| Final entropy | 0.10914919 | Eh |
| Final Gibbs free energy | -2017.16898141 | Eh |
Report data
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