GENERAL INFO
| Title: | Y_position,_CF3_group,_Ce_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445905 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16CeF6N7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.426517 |
| C1 | C58 | 1.519092 |
| C1 | C2 | 1.389173 |
| C2 | C4 | 1.413475 |
| C2 | H11 | 1.094269 |
| C3 | C7 | 1.436774 |
| C3 | C5 | 1.429602 |
| C4 | N6 | 1.335035 |
| C4 | C19 | 1.511036 |
| C5 | C10 | 1.452612 |
| C5 | N6 | 1.350050 |
| N6 | Ce41 | 2.682990 |
| C7 | C8 | 1.374814 |
| C7 | H12 | 1.095350 |
| C8 | H13 | 1.095361 |
| C8 | C9 | 1.436509 |
| C9 | C14 | 1.426581 |
| C9 | C10 | 1.429246 |
| C10 | N15 | 1.348386 |
| C14 | C17 | 1.389121 |
| C14 | C54 | 1.518625 |
| N15 | C16 | 1.333852 |
| N15 | Ce41 | 2.716581 |
| C16 | C21 | 1.510926 |
| C16 | C17 | 1.414937 |
| C17 | H18 | 1.093839 |
| C19 | N23 | 1.338615 |
| C19 | O20 | 1.265464 |
| O20 | Ce41 | 2.536510 |
| C21 | O22 | 1.265675 |
| C21 | N24 | 1.340153 |
| O22 | Ce41 | 2.518179 |
| N23 | C29 | 1.461657 |
| N23 | C25 | 1.462428 |
| N24 | C37 | 1.462241 |
| N24 | C33 | 1.462975 |
| C25 | H26 | 1.106768 |
| C25 | H28 | 1.104618 |
| C25 | H27 | 1.100509 |
| C29 | H31 | 1.104007 |
| C29 | H32 | 1.107546 |
| C29 | H30 | 1.100247 |
| C33 | H35 | 1.106786 |
| C33 | H36 | 1.104466 |
| C33 | H34 | 1.100309 |
| C37 | H39 | 1.104054 |
| C37 | H38 | 1.107512 |
| C37 | H40 | 1.100261 |
| Ce41 | O45 | 2.625851 |
| Ce41 | O44 | 2.616220 |
| Ce41 | O53 | 2.643216 |
| Ce41 | O52 | 2.640841 |
| Ce41 | O48 | 2.624505 |
| Ce41 | O49 | 2.647270 |
| N42 | O43 | 1.230983 |
| N42 | O45 | 1.279746 |
| N42 | O44 | 1.281273 |
| N46 | O48 | 1.280924 |
| N46 | O49 | 1.277298 |
| N46 | O47 | 1.232257 |
| N50 | O53 | 1.278668 |
| N50 | O52 | 1.279493 |
| N50 | O51 | 1.233360 |
| C54 | F55 | 1.350766 |
| C54 | F57 | 1.360061 |
| C54 | F56 | 1.360893 |
| C58 | F59 | 1.350318 |
| C58 | F60 | 1.359970 |
| C58 | F61 | 1.360784 |
Solvation input
| CPCM Dielectric | -0.08640693Eh |
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 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2609.48046978 | Eh |
| Nuclear Repulsion | 6359.23520611 | Eh |
| Electronic Energy | -8968.71567589 | Eh |
| One Electron Energy | -16263.01188813 | Eh |
| Two Electron Energy | 7294.29621224 | Eh |
| Potential Energy | -5172.79509029 | Eh |
| Kinetic Energy | 2563.31462051 | Eh |
| Virial Ratio | 2.01801022 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.08929 | 22.07004 | -1.01924 |
| y | -168.15860 | 161.09754 | -7.06105 |
| z | -50.09665 | 48.56961 | -1.52704 |
| μ [Debye] | 18.54454 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2609.48046978 | Eh |
| Dispersion correction | -0.09249642 | Eh |
| Final Single Point Energy | -2609.57296619 | Eh |
| CPCM Dielectric | -0.08640693 | Eh |
| Nuclear Repulsion | 6359.23520611 | Eh |
| Zero point vibrational energy | 0.38394135 | Eh |
| Total enthalpy | -2609.14286556 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07906677 | Eh |
| Rotational entropy | 0.01836731 | Eh |
| Translational entropy | 0.02178858 | Eh |
| Final entropy | 0.11922266 | Eh |
| Final Gibbs free energy | -2609.26208822 | Eh |
Report data
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