GENERAL INFO
| Title: | Y_position,_OMe_group,_Ce_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445965 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22CeN7O13 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.402905 |
| C1 | C3 | 1.435311 |
| C1 | O54 | 1.335578 |
| C2 | H11 | 1.093374 |
| C2 | C4 | 1.408256 |
| C3 | C5 | 1.422461 |
| C3 | C7 | 1.431712 |
| C4 | N6 | 1.339125 |
| C4 | C19 | 1.511324 |
| C5 | C10 | 1.449160 |
| C5 | N6 | 1.355136 |
| N6 | Ce41 | 2.636508 |
| C7 | H12 | 1.096436 |
| C7 | C8 | 1.378421 |
| C8 | C9 | 1.431442 |
| C8 | H13 | 1.096406 |
| C9 | C14 | 1.434720 |
| C9 | C10 | 1.422634 |
| C10 | N15 | 1.353611 |
| C14 | O59 | 1.336478 |
| C14 | C17 | 1.402248 |
| N15 | C16 | 1.338014 |
| N15 | Ce41 | 2.670829 |
| C16 | C21 | 1.511295 |
| C16 | C17 | 1.410323 |
| C17 | H18 | 1.092538 |
| C19 | N23 | 1.340991 |
| C19 | O20 | 1.266469 |
| O20 | Ce41 | 2.547907 |
| C21 | O22 | 1.266777 |
| C21 | N24 | 1.342898 |
| O22 | Ce41 | 2.528567 |
| N23 | C29 | 1.461393 |
| N23 | C25 | 1.462126 |
| N24 | C33 | 1.462845 |
| N24 | C37 | 1.461977 |
| C25 | H26 | 1.107048 |
| C25 | H28 | 1.104756 |
| C25 | H27 | 1.100171 |
| C29 | H31 | 1.104111 |
| C29 | H32 | 1.107776 |
| C29 | H30 | 1.100323 |
| C33 | H35 | 1.107118 |
| C33 | H36 | 1.104497 |
| C33 | H34 | 1.100097 |
| C37 | H38 | 1.107756 |
| C37 | H39 | 1.104264 |
| C37 | H40 | 1.100288 |
| Ce41 | O45 | 2.640605 |
| Ce41 | O44 | 2.628150 |
| Ce41 | O52 | 2.654558 |
| Ce41 | O53 | 2.668600 |
| Ce41 | O48 | 2.637449 |
| Ce41 | O49 | 2.658393 |
| N42 | O43 | 1.232850 |
| N42 | O45 | 1.278182 |
| N42 | O44 | 1.280798 |
| N46 | O47 | 1.234593 |
| N46 | O48 | 1.279581 |
| N46 | O49 | 1.276113 |
| N50 | O52 | 1.278865 |
| N50 | O53 | 1.276877 |
| N50 | O51 | 1.235479 |
| O54 | C55 | 1.438702 |
| C55 | H56 | 1.106836 |
| C55 | H58 | 1.100082 |
| C55 | H57 | 1.106803 |
| O59 | C60 | 1.438302 |
| C60 | H61 | 1.106840 |
| C60 | H63 | 1.100134 |
| C60 | H62 | 1.107006 |
Solvation input
| CPCM Dielectric | -0.10206450Eh |
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 |
| Ce | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2165.14679510 | Eh |
| Nuclear Repulsion | 5415.11770488 | Eh |
| Electronic Energy | -7580.26449997 | Eh |
| One Electron Energy | -13759.88884203 | Eh |
| Two Electron Energy | 6179.62434206 | Eh |
| Potential Energy | -4286.47906207 | Eh |
| Kinetic Energy | 2121.33226697 | Eh |
| Virial Ratio | 2.02065425 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.37831 | 18.11864 | -0.25966 |
| y | -166.14164 | 156.08935 | -10.05229 |
| z | -49.38083 | 46.95033 | -2.43050 |
| μ [Debye] | 26.29542 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2165.1467951 | Eh |
| Dispersion correction | -0.09226154 | Eh |
| Final Single Point Energy | -2165.23905663 | Eh |
| CPCM Dielectric | -0.1020645 | Eh |
| Nuclear Repulsion | 5415.11770488 | Eh |
| Zero point vibrational energy | 0.43960183 | Eh |
| Total enthalpy | -2164.75549881 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07496178 | Eh |
| Rotational entropy | 0.01801435 | Eh |
| Translational entropy | 0.02164438 | Eh |
| Final entropy | 0.1146205 | Eh |
| Final Gibbs free energy | -2164.87011931 | Eh |
Report data
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