GENERAL INFO
| Title: | Y_position,_OMe_group,_Sm_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445961 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22N7O13Sm |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.403567 |
| C1 | C3 | 1.435135 |
| C1 | O54 | 1.335554 |
| C2 | H11 | 1.093209 |
| C2 | C4 | 1.408446 |
| C3 | C7 | 1.432132 |
| C3 | C5 | 1.421569 |
| C4 | N6 | 1.339358 |
| C4 | C19 | 1.510978 |
| C5 | N6 | 1.354353 |
| C5 | C10 | 1.447681 |
| N6 | Sm41 | 2.573022 |
| C7 | H12 | 1.096487 |
| C7 | C8 | 1.378901 |
| C8 | C9 | 1.431805 |
| C8 | H13 | 1.096450 |
| C9 | C14 | 1.434453 |
| C9 | C10 | 1.421730 |
| C10 | N15 | 1.352477 |
| C14 | O59 | 1.336658 |
| C14 | C17 | 1.402810 |
| N15 | C16 | 1.337927 |
| N15 | Sm41 | 2.611446 |
| C16 | C21 | 1.511314 |
| C16 | C17 | 1.410804 |
| C17 | H18 | 1.092074 |
| C19 | N23 | 1.340854 |
| C19 | O20 | 1.266657 |
| O20 | Sm41 | 2.487989 |
| C21 | O22 | 1.266977 |
| C21 | N24 | 1.342924 |
| O22 | Sm41 | 2.465889 |
| N23 | C29 | 1.461557 |
| N23 | C25 | 1.462216 |
| N24 | C33 | 1.462662 |
| N24 | C37 | 1.462255 |
| C25 | H26 | 1.107079 |
| C25 | H28 | 1.104715 |
| C25 | H27 | 1.100196 |
| C29 | H31 | 1.104052 |
| C29 | H32 | 1.107774 |
| C29 | H30 | 1.100285 |
| C33 | H35 | 1.107238 |
| C33 | H34 | 1.100316 |
| C33 | H36 | 1.104277 |
| C37 | H39 | 1.104332 |
| C37 | H40 | 1.100109 |
| C37 | H38 | 1.107709 |
| Sm41 | O53 | 2.607228 |
| Sm41 | O52 | 2.591824 |
| Sm41 | O48 | 2.570713 |
| Sm41 | O49 | 2.595933 |
| Sm41 | O44 | 2.559367 |
| Sm41 | O45 | 2.571639 |
| N42 | O44 | 1.280312 |
| N42 | O43 | 1.232426 |
| N42 | O45 | 1.278106 |
| N46 | O48 | 1.279658 |
| N46 | O49 | 1.275815 |
| N46 | O47 | 1.233926 |
| N50 | O53 | 1.275915 |
| N50 | O52 | 1.278768 |
| N50 | O51 | 1.235360 |
| O54 | C55 | 1.438728 |
| C55 | H56 | 1.106828 |
| C55 | H58 | 1.100086 |
| C55 | H57 | 1.106826 |
| O59 | C60 | 1.438305 |
| C60 | H61 | 1.106848 |
| C60 | H63 | 1.100138 |
| C60 | H62 | 1.107007 |
Solvation input
| CPCM Dielectric | -0.10246926Eh |
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 | -2167.62328821 | Eh |
| Nuclear Repulsion | 5458.76947511 | Eh |
| Electronic Energy | -7626.39276332 | Eh |
| One Electron Energy | -13851.52870296 | Eh |
| Two Electron Energy | 6225.13593964 | Eh |
| Potential Energy | -4290.29412488 | Eh |
| Kinetic Energy | 2122.67083667 | Eh |
| Virial Ratio | 2.02117731 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.23892 | 12.37320 | 0.13428 |
| y | -170.40714 | 160.59781 | -9.80934 |
| z | -50.67076 | 48.26424 | -2.40652 |
| μ [Debye] | 25.67499 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2167.62328821 | Eh |
| Dispersion correction | -0.09168922 | Eh |
| Final Single Point Energy | -2167.71497742 | Eh |
| CPCM Dielectric | -0.10246926 | Eh |
| Nuclear Repulsion | 5458.76947511 | Eh |
| Zero point vibrational energy | 0.44021751 | Eh |
| Total enthalpy | -2167.23118236 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07373557 | Eh |
| Rotational entropy | 0.01799017 | Eh |
| Translational entropy | 0.02166478 | Eh |
| Final entropy | 0.11339051 | Eh |
| Final Gibbs free energy | -2167.34457287 | Eh |
Report data
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