GENERAL INFO
| Title: | X_position,_CN_group,_Tm_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438387 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16N9O11Tm |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.416042 |
| C1 | H53 | 1.098143 |
| C1 | C2 | 1.390494 |
| C2 | H11 | 1.094624 |
| C2 | C4 | 1.415330 |
| C3 | C7 | 1.446439 |
| C3 | C5 | 1.423314 |
| C4 | C17 | 1.512583 |
| C4 | N6 | 1.338626 |
| C5 | C10 | 1.447431 |
| C5 | N6 | 1.346449 |
| N6 | Tm39 | 2.509245 |
| C7 | C8 | 1.399994 |
| C7 | C54 | 1.430031 |
| C8 | C56 | 1.430038 |
| C8 | C9 | 1.445960 |
| C9 | C10 | 1.423287 |
| C9 | C12 | 1.416028 |
| C10 | N13 | 1.343830 |
| C12 | C15 | 1.390473 |
| C12 | H52 | 1.098084 |
| N13 | C14 | 1.336698 |
| N13 | Tm39 | 2.550994 |
| C14 | C19 | 1.513302 |
| C14 | C15 | 1.416916 |
| C15 | H16 | 1.093810 |
| C17 | N21 | 1.338438 |
| C17 | O18 | 1.266100 |
| O18 | Tm39 | 2.391460 |
| C19 | N22 | 1.340090 |
| C19 | O20 | 1.265826 |
| O20 | Tm39 | 2.372340 |
| N21 | C27 | 1.462170 |
| N21 | C23 | 1.462321 |
| N22 | C31 | 1.462859 |
| N22 | C35 | 1.463015 |
| C23 | H24 | 1.106873 |
| C23 | H26 | 1.104390 |
| C23 | H25 | 1.100271 |
| C27 | H29 | 1.103801 |
| C27 | H30 | 1.107587 |
| C27 | H28 | 1.100160 |
| C31 | H33 | 1.107002 |
| C31 | H32 | 1.100546 |
| C31 | H34 | 1.103950 |
| C35 | H36 | 1.107491 |
| C35 | H38 | 1.100085 |
| C35 | H37 | 1.104150 |
| Tm39 | O51 | 2.480502 |
| Tm39 | O50 | 2.512652 |
| Tm39 | O43 | 2.478618 |
| Tm39 | O42 | 2.468441 |
| Tm39 | O47 | 2.530858 |
| Tm39 | O46 | 2.481014 |
| N40 | O43 | 1.279088 |
| N40 | O42 | 1.278692 |
| N40 | O41 | 1.231103 |
| N44 | O45 | 1.231842 |
| N44 | O47 | 1.275228 |
| N44 | O46 | 1.280928 |
| N48 | O49 | 1.232639 |
| N48 | O50 | 1.277142 |
| N48 | O51 | 1.279099 |
| C54 | N55 | 1.172164 |
| C56 | N57 | 1.172166 |
Solvation input
| CPCM Dielectric | -0.10025665Eh |
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 | -2127.21889707 | Eh |
| Nuclear Repulsion | 5283.54164055 | Eh |
| Electronic Energy | -7410.76053762 | Eh |
| One Electron Energy | -13438.98268174 | Eh |
| Two Electron Energy | 6028.22214412 | Eh |
| Potential Energy | -4207.93778541 | Eh |
| Kinetic Energy | 2080.71888835 | Eh |
| Virial Ratio | 2.02234805 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -118.52124 | 115.75623 | -2.76501 |
| y | -123.27574 | 119.78654 | -3.48920 |
| z | 0.68139 | -0.12271 | 0.55869 |
| μ [Debye] | 11.40469 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2127.21889707 | Eh |
| Dispersion correction | -0.0895913 | Eh |
| Final Single Point Energy | -2127.30848837 | Eh |
| CPCM Dielectric | -0.10025665 | Eh |
| Nuclear Repulsion | 5283.54164055 | Eh |
| Zero point vibrational energy | 0.37423256 | Eh |
| Total enthalpy | -2126.89252322 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07009677 | Eh |
| Rotational entropy | 0.01792924 | Eh |
| Translational entropy | 0.02168143 | Eh |
| Final entropy | 0.10970744 | Eh |
| Final Gibbs free energy | -2127.00223066 | Eh |
Report data
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