GENERAL INFO
| Title: | Y_position,_CN_group,_Yb_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445878 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16N9O11Yb |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C54 | 1.433734 |
| C1 | C3 | 1.429166 |
| C1 | C2 | 1.400356 |
| C2 | H11 | 1.094391 |
| C2 | C4 | 1.412224 |
| C3 | C7 | 1.434659 |
| C3 | C5 | 1.425239 |
| C4 | N6 | 1.338168 |
| C4 | C19 | 1.511596 |
| C5 | N6 | 1.346815 |
| C5 | C10 | 1.447591 |
| N6 | Yb41 | 2.515015 |
| C7 | H12 | 1.098148 |
| C7 | C8 | 1.376946 |
| C8 | H13 | 1.097990 |
| C8 | C9 | 1.434197 |
| C9 | C10 | 1.424568 |
| C9 | C14 | 1.429286 |
| C10 | N15 | 1.343996 |
| C14 | C17 | 1.400397 |
| C14 | C56 | 1.433620 |
| N15 | C16 | 1.335880 |
| N15 | Yb41 | 2.563602 |
| C16 | C21 | 1.512077 |
| C16 | C17 | 1.414296 |
| C17 | H18 | 1.093662 |
| C19 | N23 | 1.338165 |
| C19 | O20 | 1.265432 |
| O20 | Yb41 | 2.378956 |
| C21 | O22 | 1.265465 |
| C21 | N24 | 1.339876 |
| O22 | Yb41 | 2.362175 |
| N23 | C29 | 1.462061 |
| N23 | C25 | 1.462312 |
| N24 | C33 | 1.462725 |
| N24 | C37 | 1.462892 |
| C25 | H28 | 1.104310 |
| C25 | H26 | 1.106978 |
| C25 | H27 | 1.100259 |
| C29 | H32 | 1.107575 |
| C29 | H31 | 1.103721 |
| C29 | H30 | 1.100370 |
| C33 | H36 | 1.103858 |
| C33 | H34 | 1.100723 |
| C33 | H35 | 1.107148 |
| C37 | H40 | 1.099994 |
| C37 | H39 | 1.104152 |
| C37 | H38 | 1.107484 |
| Yb41 | N46 | 2.920144 |
| Yb41 | O49 | 2.516315 |
| Yb41 | N50 | 2.917260 |
| Yb41 | O53 | 2.474198 |
| Yb41 | O52 | 2.499479 |
| Yb41 | O48 | 2.462252 |
| Yb41 | O45 | 2.465184 |
| Yb41 | O44 | 2.452126 |
| Yb41 | N42 | 2.886510 |
| N42 | O45 | 1.279590 |
| N42 | O43 | 1.230327 |
| N42 | O44 | 1.278876 |
| N46 | O49 | 1.275706 |
| N46 | O47 | 1.231046 |
| N46 | O48 | 1.281261 |
| N50 | O53 | 1.278288 |
| N50 | O52 | 1.277651 |
| N50 | O51 | 1.232599 |
| C54 | N55 | 1.171552 |
| C56 | N57 | 1.171604 |
Solvation input
| CPCM Dielectric | -0.09728907Eh |
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 |
| Yb | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2127.79938274 | Eh |
| Nuclear Repulsion | 5290.04811291 | Eh |
| Electronic Energy | -7417.84749566 | Eh |
| One Electron Energy | -13452.61319201 | Eh |
| Two Electron Energy | 6034.76569635 | Eh |
| Potential Energy | -4208.81417699 | Eh |
| Kinetic Energy | 2081.01479425 | Eh |
| Virial Ratio | 2.02248162 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.11328 | 7.08683 | -0.02646 |
| y | -158.59968 | 153.58360 | -5.01608 |
| z | -48.04992 | 47.03640 | -1.01352 |
| μ [Debye] | 13.00770 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2127.79938274 | Eh |
| Dispersion correction | -0.08939093 | Eh |
| Final Single Point Energy | -2127.88877367 | Eh |
| CPCM Dielectric | -0.09728907 | Eh |
| Nuclear Repulsion | 5290.04811291 | Eh |
| Zero point vibrational energy | 0.37407959 | Eh |
| Total enthalpy | -2127.47295196 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07026839 | Eh |
| Rotational entropy | 0.01791808 | Eh |
| Translational entropy | 0.0216894 | Eh |
| Final entropy | 0.10987588 | Eh |
| Final Gibbs free energy | -2127.58282784 | Eh |
Report data
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