GENERAL INFO
| Title: | Y_position,_CN_group,_Tm_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445879 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16N9O11Tm |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C54 | 1.433768 |
| C1 | C3 | 1.429249 |
| C1 | C2 | 1.400374 |
| C2 | H11 | 1.094588 |
| C2 | C4 | 1.412085 |
| C3 | C7 | 1.434584 |
| C3 | C5 | 1.425386 |
| C4 | N6 | 1.337880 |
| C4 | C19 | 1.511307 |
| C5 | N6 | 1.346637 |
| C5 | C10 | 1.447592 |
| N6 | Tm41 | 2.522051 |
| C7 | H12 | 1.098141 |
| C7 | C8 | 1.376965 |
| C8 | H13 | 1.097986 |
| C8 | C9 | 1.434116 |
| C9 | C10 | 1.424715 |
| C9 | C14 | 1.429302 |
| C10 | N15 | 1.344106 |
| C14 | C17 | 1.400309 |
| C14 | C56 | 1.433658 |
| N15 | C16 | 1.335736 |
| N15 | Tm41 | 2.569746 |
| C16 | C21 | 1.511919 |
| C16 | C17 | 1.414167 |
| C17 | H18 | 1.093750 |
| C19 | N23 | 1.337929 |
| C19 | O20 | 1.265477 |
| O20 | Tm41 | 2.391304 |
| C21 | O22 | 1.265463 |
| C21 | N24 | 1.339779 |
| O22 | Tm41 | 2.372674 |
| N23 | C29 | 1.462009 |
| N23 | C25 | 1.462299 |
| N24 | C33 | 1.462686 |
| N24 | C37 | 1.462876 |
| C25 | H28 | 1.104428 |
| C25 | H26 | 1.106892 |
| C25 | H27 | 1.100292 |
| C29 | H32 | 1.107548 |
| C29 | H31 | 1.103772 |
| C29 | H30 | 1.100357 |
| C33 | H36 | 1.103929 |
| C33 | H34 | 1.100712 |
| C33 | H35 | 1.107102 |
| C37 | H40 | 1.099973 |
| C37 | H39 | 1.104171 |
| C37 | H38 | 1.107454 |
| Tm41 | O49 | 2.524330 |
| Tm41 | O53 | 2.486196 |
| Tm41 | O52 | 2.508857 |
| Tm41 | O48 | 2.471902 |
| Tm41 | O45 | 2.475590 |
| Tm41 | O44 | 2.462502 |
| N42 | O45 | 1.279742 |
| N42 | O43 | 1.230398 |
| N42 | O44 | 1.278797 |
| N46 | O49 | 1.275792 |
| N46 | O47 | 1.231059 |
| N46 | O48 | 1.281271 |
| N50 | O53 | 1.278245 |
| N50 | O52 | 1.277781 |
| N50 | O51 | 1.232690 |
| C54 | N55 | 1.171554 |
| C56 | N57 | 1.171602 |
Solvation input
| CPCM Dielectric | -0.09734447Eh |
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 |
| Tm | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2127.21807811 | Eh |
| Nuclear Repulsion | 5283.99401870 | Eh |
| Electronic Energy | -7411.21209681 | Eh |
| One Electron Energy | -13439.51465943 | Eh |
| Two Electron Energy | 6028.30256262 | Eh |
| Potential Energy | -4207.93298725 | Eh |
| Kinetic Energy | 2080.71490914 | Eh |
| Virial Ratio | 2.02234961 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.86788 | 8.72783 | -0.14004 |
| y | -155.76759 | 150.69236 | -5.07523 |
| z | -47.04108 | 46.04538 | -0.99570 |
| μ [Debye] | 13.15094 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2127.21807811 | Eh |
| Dispersion correction | -0.08921522 | Eh |
| Final Single Point Energy | -2127.30729333 | Eh |
| CPCM Dielectric | -0.09734447 | Eh |
| Nuclear Repulsion | 5283.9940187 | Eh |
| Zero point vibrational energy | 0.3739538 | Eh |
| Total enthalpy | -2126.89153519 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07057698 | Eh |
| Rotational entropy | 0.01792054 | Eh |
| Translational entropy | 0.02168143 | Eh |
| Final entropy | 0.11017895 | Eh |
| Final Gibbs free energy | -2127.00171414 | Eh |
Report data
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