GENERAL INFO
| Title: | X_position,_Me_group,_Tm_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446014 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22N7O11Tm |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.392699 |
| C1 | H53 | 1.096135 |
| C1 | C3 | 1.419427 |
| C2 | H11 | 1.094719 |
| C2 | C4 | 1.413198 |
| C3 | C7 | 1.455643 |
| C3 | C5 | 1.423777 |
| C4 | C17 | 1.508403 |
| C4 | N6 | 1.339385 |
| C5 | C10 | 1.443786 |
| C5 | N6 | 1.348114 |
| N6 | Tm39 | 2.486040 |
| C7 | C8 | 1.394721 |
| C7 | C58 | 1.504586 |
| C8 | C9 | 1.455002 |
| C8 | C54 | 1.504575 |
| C9 | C12 | 1.419422 |
| C9 | C10 | 1.423680 |
| C10 | N13 | 1.345893 |
| C12 | H52 | 1.096103 |
| C12 | C15 | 1.392503 |
| N13 | C14 | 1.337895 |
| N13 | Tm39 | 2.521190 |
| C14 | C19 | 1.509101 |
| C14 | C15 | 1.414795 |
| C15 | H16 | 1.093941 |
| C17 | O18 | 1.267716 |
| C17 | N21 | 1.340876 |
| O18 | Tm39 | 2.387479 |
| C19 | O20 | 1.267639 |
| C19 | N22 | 1.342286 |
| O20 | Tm39 | 2.372484 |
| N21 | C27 | 1.461749 |
| N21 | C23 | 1.461843 |
| N22 | C31 | 1.462186 |
| N22 | C35 | 1.462423 |
| C23 | H26 | 1.104549 |
| C23 | H25 | 1.100294 |
| C23 | H24 | 1.107075 |
| C27 | H29 | 1.103982 |
| C27 | H28 | 1.100248 |
| C27 | H30 | 1.107759 |
| C31 | H34 | 1.104059 |
| C31 | H33 | 1.107230 |
| C31 | H32 | 1.100601 |
| C35 | H38 | 1.099974 |
| C35 | H37 | 1.104565 |
| C35 | H36 | 1.107598 |
| Tm39 | O51 | 2.487952 |
| Tm39 | O50 | 2.533044 |
| Tm39 | O42 | 2.482535 |
| Tm39 | O43 | 2.487595 |
| Tm39 | O47 | 2.548612 |
| Tm39 | O46 | 2.489491 |
| N40 | O42 | 1.277622 |
| N40 | O43 | 1.278016 |
| N40 | O41 | 1.232999 |
| N44 | O47 | 1.273524 |
| N44 | O45 | 1.234013 |
| N44 | O46 | 1.280214 |
| N48 | O50 | 1.275505 |
| N48 | O49 | 1.234245 |
| N48 | O51 | 1.278975 |
| C54 | H56 | 1.108647 |
| C54 | H57 | 1.107764 |
| C54 | H55 | 1.098754 |
| C58 | H59 | 1.108645 |
| C58 | H61 | 1.107761 |
| C58 | H60 | 1.098754 |
Solvation input
| CPCM Dielectric | -0.09666855Eh |
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 |
| Tm | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2021.54161683 | Eh |
| Nuclear Repulsion | 5094.19609568 | Eh |
| Electronic Energy | -7115.73771252 | Eh |
| One Electron Energy | -12923.85983067 | Eh |
| Two Electron Energy | 5808.12211815 | Eh |
| Potential Energy | -3997.25368472 | Eh |
| Kinetic Energy | 1975.71206788 | Eh |
| Virial Ratio | 2.02319647 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -119.34682 | 113.69822 | -5.64860 |
| y | -131.50179 | 123.63921 | -7.86259 |
| z | 0.40118 | 0.14547 | 0.54664 |
| μ [Debye] | 24.64702 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2021.54161683 | Eh |
| Dispersion correction | -0.09093212 | Eh |
| Final Single Point Energy | -2021.63254895 | Eh |
| CPCM Dielectric | -0.09666855 | Eh |
| Nuclear Repulsion | 5094.19609568 | Eh |
| Zero point vibrational energy | 0.43148097 | Eh |
| Total enthalpy | -2021.16000913 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06843689 | Eh |
| Rotational entropy | 0.01776536 | Eh |
| Translational entropy | 0.021638 | Eh |
| Final entropy | 0.10784025 | Eh |
| Final Gibbs free energy | -2021.26784937 | Eh |
Report data
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