GENERAL INFO
| Title: | Y_position,_CF3_group,_Pm_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438247 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16F6N7O11Pm |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.426330 |
| C1 | C54 | 1.519030 |
| C1 | C2 | 1.389599 |
| C2 | C4 | 1.413545 |
| C2 | H11 | 1.094128 |
| C3 | C5 | 1.429105 |
| C3 | C7 | 1.437031 |
| C4 | N6 | 1.335479 |
| C4 | C19 | 1.510747 |
| C5 | C10 | 1.451635 |
| C5 | N6 | 1.349513 |
| N6 | Pm41 | 2.632869 |
| C7 | C8 | 1.375120 |
| C7 | H12 | 1.095386 |
| C8 | H13 | 1.095403 |
| C8 | C9 | 1.436728 |
| C9 | C14 | 1.426325 |
| C9 | C10 | 1.428663 |
| C10 | N15 | 1.347714 |
| C14 | C17 | 1.389440 |
| C14 | C58 | 1.518507 |
| N15 | C16 | 1.334114 |
| N15 | Pm41 | 2.670787 |
| C16 | C21 | 1.511046 |
| C16 | C17 | 1.415134 |
| C17 | H18 | 1.093362 |
| C19 | N23 | 1.338479 |
| C19 | O20 | 1.265715 |
| O20 | Pm41 | 2.488879 |
| C21 | O22 | 1.265770 |
| C21 | N24 | 1.340336 |
| O22 | Pm41 | 2.469219 |
| N23 | C29 | 1.461919 |
| N23 | C25 | 1.462532 |
| N24 | C37 | 1.462416 |
| N24 | C33 | 1.463197 |
| C25 | H26 | 1.106797 |
| C25 | H28 | 1.104580 |
| C25 | H27 | 1.100563 |
| C29 | H31 | 1.103929 |
| C29 | H32 | 1.107554 |
| C29 | H30 | 1.100210 |
| C33 | H36 | 1.104169 |
| C33 | H34 | 1.100500 |
| C33 | H35 | 1.106907 |
| C37 | H38 | 1.107474 |
| C37 | H39 | 1.104261 |
| C37 | H40 | 1.100088 |
| Pm41 | O44 | 2.562219 |
| Pm41 | O45 | 2.572868 |
| Pm41 | O53 | 2.595763 |
| Pm41 | O52 | 2.591053 |
| Pm41 | O48 | 2.570806 |
| Pm41 | O49 | 2.598140 |
| N42 | O44 | 1.280786 |
| N42 | O43 | 1.230578 |
| N42 | O45 | 1.279846 |
| N46 | O48 | 1.281111 |
| N46 | O49 | 1.277223 |
| N46 | O47 | 1.231523 |
| N50 | O53 | 1.277871 |
| N50 | O52 | 1.279507 |
| N50 | O51 | 1.233218 |
| C54 | F55 | 1.350343 |
| C54 | F56 | 1.359983 |
| C54 | F57 | 1.360775 |
| C58 | F59 | 1.350819 |
| C58 | F61 | 1.360101 |
| C58 | F60 | 1.360883 |
Solvation input
| CPCM Dielectric | -0.08664775Eh |
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 |
| Pm | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2611.35150641 | Eh |
| Nuclear Repulsion | 6392.26613592 | Eh |
| Electronic Energy | -9003.61764233 | Eh |
| One Electron Energy | -16332.36652481 | Eh |
| Two Electron Energy | 7328.74888248 | Eh |
| Potential Energy | -5175.66102783 | Eh |
| Kinetic Energy | 2564.30952142 | Eh |
| Virial Ratio | 2.01834489 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.03874 | 16.34213 | -0.69661 |
| y | -170.63497 | 163.70743 | -6.92754 |
| z | -50.76981 | 49.25171 | -1.51810 |
| μ [Debye] | 18.11301 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2611.35150641 | Eh |
| Dispersion correction | -0.09160293 | Eh |
| Final Single Point Energy | -2611.44310934 | Eh |
| CPCM Dielectric | -0.08664775 | Eh |
| Nuclear Repulsion | 6392.26613592 | Eh |
| Zero point vibrational energy | 0.38434016 | Eh |
| Total enthalpy | -2611.01286774 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07830193 | Eh |
| Rotational entropy | 0.01835272 | Eh |
| Translational entropy | 0.02179736 | Eh |
| Final entropy | 0.118452 | Eh |
| Final Gibbs free energy | -2611.13131975 | Eh |
Report data
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