GENERAL INFO
| Title: | Y_position,_Me_group,_Pm_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445947 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22N7O11Pm |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.431352 |
| C1 | C54 | 1.498588 |
| C1 | C2 | 1.398152 |
| C2 | C4 | 1.411222 |
| C2 | H11 | 1.095869 |
| C3 | C5 | 1.426586 |
| C3 | C7 | 1.436884 |
| C4 | N6 | 1.338557 |
| C4 | C19 | 1.509835 |
| C5 | C10 | 1.450558 |
| C5 | N6 | 1.351598 |
| N6 | Pm41 | 2.599164 |
| C7 | C8 | 1.376714 |
| C7 | H12 | 1.096759 |
| C8 | H13 | 1.096687 |
| C8 | C9 | 1.436479 |
| C9 | C14 | 1.430962 |
| C9 | C10 | 1.426383 |
| C10 | N15 | 1.349852 |
| C14 | C17 | 1.397699 |
| C14 | C58 | 1.498946 |
| N15 | C16 | 1.337293 |
| N15 | Pm41 | 2.635891 |
| C16 | C21 | 1.509965 |
| C16 | C17 | 1.413306 |
| C17 | H18 | 1.094962 |
| C19 | N23 | 1.340659 |
| C19 | O20 | 1.267005 |
| O20 | Pm41 | 2.496492 |
| C21 | O22 | 1.267226 |
| C21 | N24 | 1.342707 |
| O22 | Pm41 | 2.475977 |
| N23 | C29 | 1.461420 |
| N23 | C25 | 1.461908 |
| N24 | C37 | 1.461982 |
| N24 | C33 | 1.462514 |
| C25 | H26 | 1.106920 |
| C25 | H28 | 1.104878 |
| C25 | H27 | 1.100227 |
| C29 | H31 | 1.104086 |
| C29 | H32 | 1.107778 |
| C29 | H30 | 1.100288 |
| C33 | H36 | 1.104444 |
| C33 | H34 | 1.100298 |
| C33 | H35 | 1.107058 |
| C37 | H38 | 1.107730 |
| C37 | H39 | 1.104379 |
| C37 | H40 | 1.100163 |
| Pm41 | O44 | 2.571570 |
| Pm41 | O45 | 2.582787 |
| Pm41 | O53 | 2.615138 |
| Pm41 | O52 | 2.602146 |
| Pm41 | O48 | 2.582402 |
| Pm41 | O49 | 2.606757 |
| N42 | O44 | 1.280640 |
| N42 | O43 | 1.232075 |
| N42 | O45 | 1.278438 |
| N46 | O48 | 1.279916 |
| N46 | O49 | 1.276237 |
| N46 | O47 | 1.233525 |
| N50 | O53 | 1.276534 |
| N50 | O52 | 1.278976 |
| N50 | O51 | 1.234875 |
| C54 | H57 | 1.102243 |
| C54 | H55 | 1.107918 |
| C54 | H56 | 1.107940 |
| C58 | H61 | 1.102342 |
| C58 | H60 | 1.107782 |
| C58 | H59 | 1.108112 |
Solvation input
| CPCM Dielectric | -0.09733491Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2016.83617408 | Eh |
| Nuclear Repulsion | 5021.51913363 | Eh |
| Electronic Energy | -7038.35530771 | Eh |
| One Electron Energy | -12770.59976186 | Eh |
| Two Electron Energy | 5732.24445415 | Eh |
| Potential Energy | -3990.13433633 | Eh |
| Kinetic Energy | 1973.29816225 | Eh |
| Virial Ratio | 2.02206357 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.76910 | 16.69028 | -0.07882 |
| y | -150.95605 | 140.84727 | -10.10879 |
| z | -44.85293 | 42.35266 | -2.50027 |
| μ [Debye] | 26.46952 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2016.83617408 | Eh |
| Dispersion correction | -0.08976944 | Eh |
| Final Single Point Energy | -2016.92594352 | Eh |
| CPCM Dielectric | -0.09733491 | Eh |
| Nuclear Repulsion | 5021.51913363 | Eh |
| Zero point vibrational energy | 0.43041288 | Eh |
| Total enthalpy | -2016.45393476 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06996658 | Eh |
| Rotational entropy | 0.01779936 | Eh |
| Translational entropy | 0.02158911 | Eh |
| Final entropy | 0.10935505 | Eh |
| Final Gibbs free energy | -2016.5632898 | Eh |
Report data
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