GENERAL INFO
| Title: | MnII-L2_2 complex opt freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486485 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Zlatar, Matija |
| Formula: | C16H16Br2MnN8S2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( WB97X-D4REV ) |
JOB |
MOLECULAR INFO
| Multiplicity | 6 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mn1 | S2 | 2.525534 |
| Mn1 | S5 | 2.525591 |
| S2 | C26 | 1.738245 |
| N3 | C20 | 1.348479 |
| N3 | C13 | 1.316482 |
| N4 | C21 | 1.283010 |
| N4 | N9 | 1.368291 |
| S5 | C45 | 1.738214 |
| N6 | C39 | 1.348482 |
| N6 | C32 | 1.316484 |
| N7 | C40 | 1.283020 |
| N7 | N28 | 1.368282 |
| Br8 | C13 | 1.900418 |
| N9 | C26 | 1.315682 |
| N10 | H11 | 1.006197 |
| N10 | C26 | 1.358875 |
| N10 | H12 | 1.009436 |
| C13 | C14 | 1.386469 |
| C14 | H15 | 1.081552 |
| C14 | C16 | 1.382657 |
| C16 | C18 | 1.387868 |
| C16 | H17 | 1.084057 |
| C18 | C20 | 1.387909 |
| C18 | H19 | 1.080652 |
| C20 | C21 | 1.486627 |
| C21 | C22 | 1.497282 |
| C22 | H25 | 1.085967 |
| C22 | H23 | 1.093462 |
| C22 | H24 | 1.093812 |
| Br27 | C32 | 1.900421 |
| N28 | C45 | 1.315700 |
| N29 | H31 | 1.009433 |
| N29 | H30 | 1.006194 |
| N29 | C45 | 1.358871 |
| C32 | C33 | 1.386463 |
| C33 | C35 | 1.382657 |
| C33 | H34 | 1.081551 |
| C35 | C37 | 1.387862 |
| C35 | H36 | 1.084054 |
| C37 | C39 | 1.387918 |
| C37 | H38 | 1.080653 |
| C39 | C40 | 1.486625 |
| C40 | C41 | 1.497294 |
| C41 | H44 | 1.085971 |
| C41 | H42 | 1.093472 |
| C41 | H43 | 1.093806 |
Solvation input
| CPCM Dielectric | -0.05612814072069Eh |
Parameters: |
|
| Epsilon | 46.8260 |
| Refrac | 1.4170 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Mn | 1.9700 |
| S | 2.4900 |
| N | 1.8900 |
| Br | 3.0600 |
| H | 1.2000 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -8153.49068843077293 | Eh |
| Nuclear Repulsion | 5439.95581249462793 | Eh |
| Electronic Energy | -13593.38832930454555 | Eh |
| One Electron Energy | -22141.29333236088860 | Eh |
| Two Electron Energy | 8547.90500305634305 | Eh |
| Potential Energy | -16295.92375990671644 | Eh |
| Kinetic Energy | 8142.43307147594351 | Eh |
| Virial Ratio | 2.00135802368380 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.000235219 | -0.000315549 | -0.000080330 |
| y | 34.502363290 | -38.441426250 | -3.939062960 |
| z | -0.004270675 | 0.004251880 | -0.000018794 |
| μ [Debye] | 10.012302357 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -8153.49068843 | Eh |
| Dispersion correction | -0.12952695 | Eh |
| Final Single Point Energy | -8153.83336788 | Eh |
| CPCM Dielectric | -0.05612814 | Eh |
| Nuclear Repulsion | 5439.95581249 | Eh |
| Zero point vibrational energy | 0.32033437 | Eh |
| <S^2> | 8.755 | (expected value: 8.75) |
| Total enthalpy | -8153.48177151 | Eh |
| Electronic entropy | 0.00169175 | Eh |
| Vibrational entropy | 0.05011061 | Eh |
| Rotational entropy | 0.01741236 | Eh |
| Translational entropy | 0.02140702 | Eh |
| Final entropy | 0.09062174 | Eh |
| Final Gibbs free energy | -8153.57239324 | Eh |
Report data
This HTML file
