GENERAL INFO
| Title: | X_position,_CN_group,_Ho_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445971 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16HoN9O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.416135 |
| C1 | H53 | 1.098141 |
| C1 | C2 | 1.390180 |
| C2 | H11 | 1.094748 |
| C2 | C4 | 1.415312 |
| C3 | C7 | 1.446285 |
| C3 | C5 | 1.423637 |
| C4 | C17 | 1.512661 |
| C4 | N6 | 1.338638 |
| C5 | C10 | 1.448047 |
| C5 | N6 | 1.346788 |
| N6 | Ho39 | 2.534073 |
| C7 | C8 | 1.399767 |
| C7 | C54 | 1.430077 |
| C8 | C56 | 1.430070 |
| C8 | C9 | 1.445844 |
| C9 | C10 | 1.423635 |
| C9 | C12 | 1.416117 |
| C10 | N13 | 1.344262 |
| C12 | C15 | 1.390189 |
| C12 | H52 | 1.098096 |
| N13 | C14 | 1.336760 |
| N13 | Ho39 | 2.573872 |
| C14 | C19 | 1.513134 |
| C14 | C15 | 1.416757 |
| C15 | H16 | 1.094045 |
| C17 | N21 | 1.338453 |
| C17 | O18 | 1.266101 |
| O18 | Ho39 | 2.412671 |
| C19 | N22 | 1.339872 |
| C19 | O20 | 1.266001 |
| O20 | Ho39 | 2.394802 |
| N21 | C27 | 1.462118 |
| N21 | C23 | 1.462438 |
| N22 | C31 | 1.462857 |
| N22 | C35 | 1.463022 |
| C23 | H26 | 1.104398 |
| C23 | H24 | 1.106848 |
| C23 | H25 | 1.100244 |
| C27 | H29 | 1.103857 |
| C27 | H30 | 1.107582 |
| C27 | H28 | 1.100122 |
| C31 | H33 | 1.106924 |
| C31 | H32 | 1.100460 |
| C31 | H34 | 1.104077 |
| C35 | H37 | 1.104050 |
| C35 | H36 | 1.107502 |
| C35 | H38 | 1.100133 |
| Ho39 | O51 | 2.505739 |
| Ho39 | O50 | 2.529332 |
| Ho39 | O42 | 2.487758 |
| Ho39 | O43 | 2.499632 |
| Ho39 | O46 | 2.499792 |
| Ho39 | O47 | 2.542155 |
| N40 | O41 | 1.230985 |
| N40 | O42 | 1.279341 |
| N40 | O43 | 1.279140 |
| N44 | O46 | 1.280918 |
| N44 | O45 | 1.231732 |
| N44 | O47 | 1.275837 |
| N48 | O50 | 1.277599 |
| N48 | O49 | 1.232765 |
| N48 | O51 | 1.278895 |
| C54 | N55 | 1.172160 |
| C56 | N57 | 1.172161 |
Solvation input
| CPCM Dielectric | -0.10029874Eh |
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 |
| Ho | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2126.05500836 | Eh |
| Nuclear Repulsion | 5267.74301886 | Eh |
| Electronic Energy | -7393.79802722 | Eh |
| One Electron Energy | -13405.42332510 | Eh |
| Two Electron Energy | 6011.62529789 | Eh |
| Potential Energy | -4206.15693323 | Eh |
| Kinetic Energy | 2080.10192487 | Eh |
| Virial Ratio | 2.02209175 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -119.38745 | 116.38871 | -2.99874 |
| y | -120.33735 | 116.88789 | -3.44947 |
| z | 0.58810 | -0.02010 | 0.56801 |
| μ [Debye] | 11.70716 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2126.05500836 | Eh |
| Dispersion correction | -0.08956175 | Eh |
| Final Single Point Energy | -2126.14457011 | Eh |
| CPCM Dielectric | -0.10029874 | Eh |
| Nuclear Repulsion | 5267.74301886 | Eh |
| Zero point vibrational energy | 0.37399495 | Eh |
| Total enthalpy | -2125.72873636 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07041068 | Eh |
| Rotational entropy | 0.01793751 | Eh |
| Translational entropy | 0.02167361 | Eh |
| Final entropy | 0.1100218 | Eh |
| Final Gibbs free energy | -2125.83875816 | Eh |
Report data
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