GENERAL INFO
| Title: | Y_position,_CN_group,_Pr_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445889 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16N9O11Pr |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.429554 |
| C1 | C56 | 1.433788 |
| C1 | C2 | 1.398967 |
| C2 | C4 | 1.411819 |
| C2 | H11 | 1.095230 |
| C3 | C5 | 1.427596 |
| C3 | C7 | 1.433607 |
| C4 | N6 | 1.337756 |
| C4 | C19 | 1.511994 |
| C5 | C10 | 1.451452 |
| C5 | N6 | 1.348565 |
| N6 | Pr41 | 2.673909 |
| C7 | C8 | 1.375812 |
| C7 | H12 | 1.098110 |
| C8 | H13 | 1.097973 |
| C8 | C9 | 1.433266 |
| C9 | C10 | 1.427065 |
| C9 | C14 | 1.429502 |
| C10 | N15 | 1.346784 |
| C14 | C17 | 1.398916 |
| C14 | C54 | 1.433663 |
| N15 | C16 | 1.336451 |
| N15 | Pr41 | 2.709542 |
| C16 | C21 | 1.512267 |
| C16 | C17 | 1.413422 |
| C17 | H18 | 1.094726 |
| C19 | N23 | 1.338183 |
| C19 | O20 | 1.265158 |
| O20 | Pr41 | 2.523087 |
| C21 | O22 | 1.265298 |
| C21 | N24 | 1.339861 |
| O22 | Pr41 | 2.503677 |
| N23 | C29 | 1.461968 |
| N23 | C25 | 1.462433 |
| N24 | C37 | 1.462503 |
| N24 | C33 | 1.463070 |
| C25 | H28 | 1.104654 |
| C25 | H26 | 1.106762 |
| C25 | H27 | 1.100629 |
| C29 | H32 | 1.107510 |
| C29 | H31 | 1.103993 |
| C29 | H30 | 1.100192 |
| C33 | H35 | 1.106769 |
| C33 | H36 | 1.104409 |
| C33 | H34 | 1.100431 |
| C37 | H38 | 1.107474 |
| C37 | H39 | 1.104110 |
| C37 | H40 | 1.100204 |
| Pr41 | O44 | 2.595262 |
| Pr41 | O45 | 2.603110 |
| Pr41 | O53 | 2.620234 |
| Pr41 | O52 | 2.618488 |
| Pr41 | O48 | 2.601686 |
| Pr41 | O49 | 2.625716 |
| N42 | O44 | 1.281096 |
| N42 | O45 | 1.280125 |
| N42 | O43 | 1.230455 |
| N46 | O49 | 1.277459 |
| N46 | O47 | 1.231611 |
| N46 | O48 | 1.281116 |
| N50 | O53 | 1.278712 |
| N50 | O52 | 1.279710 |
| N50 | O51 | 1.232777 |
| C54 | N55 | 1.171593 |
| C56 | N57 | 1.171554 |
Solvation input
| CPCM Dielectric | -0.09730563Eh |
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 |
| Pr | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2121.26885806 | Eh |
| Nuclear Repulsion | 5188.07759969 | Eh |
| Electronic Energy | -7309.34645775 | Eh |
| One Electron Energy | -13237.52838588 | Eh |
| Two Electron Energy | 5928.18192813 | Eh |
| Potential Energy | -4198.88342027 | Eh |
| Kinetic Energy | 2077.61456221 | Eh |
| Virial Ratio | 2.02101174 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.81301 | 21.71473 | -1.09829 |
| y | -142.96652 | 137.30108 | -5.66544 |
| z | -42.37915 | 41.28361 | -1.09554 |
| μ [Debye] | 14.93047 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2121.26885806 | Eh |
| Dispersion correction | -0.08853089 | Eh |
| Final Single Point Energy | -2121.35738895 | Eh |
| CPCM Dielectric | -0.09730563 | Eh |
| Nuclear Repulsion | 5188.07759969 | Eh |
| Zero point vibrational energy | 0.37294633 | Eh |
| Total enthalpy | -2120.94211419 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07185397 | Eh |
| Rotational entropy | 0.01797316 | Eh |
| Translational entropy | 0.02162578 | Eh |
| Final entropy | 0.11145291 | Eh |
| Final Gibbs free energy | -2121.0535671 | Eh |
Report data
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