GENERAL INFO
| Title: | Y_position,_Me_group,_Yb_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445939 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22N7O11Yb |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.430935 |
| C1 | C2 | 1.399345 |
| C1 | C54 | 1.498593 |
| C2 | H11 | 1.095067 |
| C2 | C4 | 1.411987 |
| C3 | C7 | 1.437859 |
| C3 | C5 | 1.424572 |
| C4 | N6 | 1.338610 |
| C4 | C19 | 1.509948 |
| C5 | N6 | 1.349938 |
| C5 | C10 | 1.447510 |
| N6 | Yb41 | 2.474770 |
| C7 | H12 | 1.096878 |
| C7 | C8 | 1.377804 |
| C8 | H13 | 1.096797 |
| C8 | C9 | 1.437308 |
| C9 | C10 | 1.424352 |
| C9 | C14 | 1.430823 |
| C10 | N15 | 1.347485 |
| C14 | C17 | 1.399024 |
| C14 | C58 | 1.499025 |
| N15 | C16 | 1.336591 |
| N15 | Yb41 | 2.515793 |
| C16 | C21 | 1.510111 |
| C16 | C17 | 1.414056 |
| C17 | H18 | 1.094398 |
| C19 | N23 | 1.340675 |
| C19 | O20 | 1.267398 |
| O20 | Yb41 | 2.383031 |
| C21 | O22 | 1.267321 |
| C21 | N24 | 1.342235 |
| O22 | Yb41 | 2.368063 |
| N23 | C29 | 1.461564 |
| N23 | C25 | 1.461756 |
| N24 | C37 | 1.462435 |
| N24 | C33 | 1.461975 |
| C25 | H26 | 1.107110 |
| C25 | H28 | 1.104569 |
| C25 | H27 | 1.100007 |
| C29 | H31 | 1.103885 |
| C29 | H32 | 1.107833 |
| C29 | H30 | 1.100458 |
| C33 | H36 | 1.104201 |
| C33 | H34 | 1.100385 |
| C33 | H35 | 1.107280 |
| C37 | H40 | 1.100193 |
| C37 | H39 | 1.104191 |
| C37 | H38 | 1.107736 |
| Yb41 | N50 | 2.935148 |
| Yb41 | O53 | 2.488014 |
| Yb41 | O52 | 2.522869 |
| Yb41 | O48 | 2.473809 |
| Yb41 | N46 | 2.937947 |
| Yb41 | O49 | 2.541065 |
| Yb41 | O44 | 2.470205 |
| Yb41 | N42 | 2.900396 |
| Yb41 | O45 | 2.475090 |
| N42 | O44 | 1.277616 |
| N42 | O43 | 1.232725 |
| N42 | O45 | 1.278058 |
| N46 | O47 | 1.234026 |
| N46 | O49 | 1.273162 |
| N46 | O48 | 1.280387 |
| N50 | O53 | 1.277784 |
| N50 | O52 | 1.275717 |
| N50 | O51 | 1.234722 |
| C54 | H57 | 1.102238 |
| C54 | H55 | 1.107938 |
| C54 | H56 | 1.107873 |
| C58 | H61 | 1.102357 |
| C58 | H60 | 1.107845 |
| C58 | H59 | 1.108038 |
Solvation input
| CPCM Dielectric | -0.09759417Eh |
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 | -2022.13045029 | Eh |
| Nuclear Repulsion | 5103.66179907 | Eh |
| Electronic Energy | -7125.79224937 | Eh |
| One Electron Energy | -12943.95596393 | Eh |
| Two Electron Energy | 5818.16371456 | Eh |
| Potential Energy | -3998.15505121 | Eh |
| Kinetic Energy | 1976.02460092 | Eh |
| Virial Ratio | 2.02333263 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.67512 | 6.45848 | 0.78336 |
| y | -161.24875 | 151.81737 | -9.43138 |
| z | -49.06918 | 46.64161 | -2.42757 |
| μ [Debye] | 24.83399 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2022.13045029 | Eh |
| Dispersion correction | -0.09066068 | Eh |
| Final Single Point Energy | -2022.22111098 | Eh |
| CPCM Dielectric | -0.09759417 | Eh |
| Nuclear Repulsion | 5103.66179907 | Eh |
| Zero point vibrational energy | 0.43123193 | Eh |
| Total enthalpy | -2021.74867213 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06901536 | Eh |
| Rotational entropy | 0.01774982 | Eh |
| Translational entropy | 0.02164622 | Eh |
| Final entropy | 0.1084114 | Eh |
| Final Gibbs free energy | -2021.85708353 | Eh |
Report data
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