GENERAL INFO
| Title: | Y_position,_Me_group,_Dy_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445942 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22DyN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.431154 |
| C1 | C54 | 1.498546 |
| C1 | C2 | 1.398842 |
| C2 | H11 | 1.095652 |
| C2 | C4 | 1.411461 |
| C3 | C7 | 1.437494 |
| C3 | C5 | 1.425340 |
| C4 | N6 | 1.338361 |
| C4 | C19 | 1.509193 |
| C5 | N6 | 1.350457 |
| C5 | C10 | 1.448396 |
| N6 | Dy41 | 2.525802 |
| C7 | C8 | 1.377374 |
| C7 | H12 | 1.096844 |
| C8 | H13 | 1.096761 |
| C8 | C9 | 1.436959 |
| C9 | C10 | 1.425115 |
| C9 | C14 | 1.430840 |
| C10 | N15 | 1.348159 |
| C14 | C17 | 1.398477 |
| C14 | C58 | 1.498962 |
| N15 | C16 | 1.336644 |
| N15 | Dy41 | 2.566634 |
| C16 | C21 | 1.509535 |
| C16 | C17 | 1.413689 |
| C17 | H18 | 1.094626 |
| C19 | N23 | 1.340417 |
| C19 | O20 | 1.267022 |
| O20 | Dy41 | 2.432291 |
| C21 | O22 | 1.267275 |
| C21 | N24 | 1.342393 |
| O22 | Dy41 | 2.411120 |
| N23 | C29 | 1.461362 |
| N23 | C25 | 1.461784 |
| N24 | C33 | 1.462215 |
| N24 | C37 | 1.462133 |
| C25 | H26 | 1.106941 |
| C25 | H28 | 1.104809 |
| C25 | H27 | 1.100074 |
| C29 | H31 | 1.103970 |
| C29 | H32 | 1.107798 |
| C29 | H30 | 1.100410 |
| C33 | H34 | 1.100391 |
| C33 | H36 | 1.104270 |
| C33 | H35 | 1.107134 |
| C37 | H39 | 1.104360 |
| C37 | H40 | 1.100054 |
| C37 | H38 | 1.107695 |
| Dy41 | O53 | 2.551036 |
| Dy41 | O52 | 2.547905 |
| Dy41 | O48 | 2.516799 |
| Dy41 | O49 | 2.553789 |
| Dy41 | O44 | 2.506188 |
| Dy41 | O45 | 2.516464 |
| N42 | O44 | 1.279367 |
| N42 | O43 | 1.232132 |
| N42 | O45 | 1.278287 |
| N46 | O47 | 1.233294 |
| N46 | O49 | 1.275322 |
| N46 | O48 | 1.279965 |
| N50 | O53 | 1.276012 |
| N50 | O52 | 1.278006 |
| N50 | O51 | 1.235009 |
| C54 | H57 | 1.102226 |
| C54 | H55 | 1.107938 |
| C54 | H56 | 1.107865 |
| C58 | H61 | 1.102352 |
| C58 | H60 | 1.107822 |
| C58 | H59 | 1.108063 |
Solvation input
| CPCM Dielectric | -0.09750215Eh |
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 |
| Dy | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2019.80187060 | Eh |
| Nuclear Repulsion | 5070.09944635 | Eh |
| Electronic Energy | -7089.90131695 | Eh |
| One Electron Energy | -12872.87965280 | Eh |
| Two Electron Energy | 5782.97833586 | Eh |
| Potential Energy | -3994.61791077 | Eh |
| Kinetic Energy | 1974.81604017 | Eh |
| Virial Ratio | 2.02277976 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.53478 | 11.85826 | 0.32349 |
| y | -157.98384 | 148.18842 | -9.79542 |
| z | -47.51853 | 45.06335 | -2.45518 |
| μ [Debye] | 25.68131 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2019.8018706 | Eh |
| Dispersion correction | -0.09112408 | Eh |
| Final Single Point Energy | -2019.89299468 | Eh |
| CPCM Dielectric | -0.09750215 | Eh |
| Nuclear Repulsion | 5070.09944635 | Eh |
| Zero point vibrational energy | 0.43089801 | Eh |
| Total enthalpy | -2019.42074459 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06929602 | Eh |
| Rotational entropy | 0.0177699 | Eh |
| Translational entropy | 0.02162502 | Eh |
| Final entropy | 0.10869094 | Eh |
| Final Gibbs free energy | -2019.52943552 | Eh |
Report data
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