GENERAL INFO
| Title: | /Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_A6_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494314 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen |
| Formula: | C40H32F3FeNNiO3P2S |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C5 | 1.426487 |
| C1 | H6 | 1.081725 |
| C1 | C2 | 1.425206 |
| C1 | Fe19 | 2.058687 |
| C2 | H7 | 1.082564 |
| C2 | C3 | 1.440280 |
| C2 | Fe19 | 2.033576 |
| C3 | P20 | 1.817683 |
| C3 | Fe19 | 2.032504 |
| C3 | C4 | 1.436701 |
| C4 | C5 | 1.426676 |
| C4 | Fe19 | 2.042958 |
| C4 | H8 | 1.081154 |
| C5 | Fe19 | 2.058383 |
| C5 | H9 | 1.082135 |
| C10 | Fe19 | 2.057964 |
| C10 | C12 | 1.426447 |
| C10 | H13 | 1.082102 |
| C10 | C11 | 1.426359 |
| C11 | Fe19 | 2.054869 |
| C11 | C14 | 1.426001 |
| C11 | H15 | 1.081922 |
| C12 | Fe19 | 2.049247 |
| C12 | H17 | 1.081427 |
| C12 | C16 | 1.435471 |
| C14 | Fe19 | 2.032688 |
| C14 | C16 | 1.438861 |
| C14 | H18 | 1.081942 |
| C16 | Fe19 | 2.039094 |
| C16 | P21 | 1.826517 |
| P20 | C22 | 1.838188 |
| P20 | C33 | 1.839086 |
| P20 | Ni66 | 2.169859 |
| P21 | C55 | 1.839981 |
| P21 | Ni66 | 2.172799 |
| P21 | C44 | 1.843614 |
| C22 | C23 | 1.398380 |
| C22 | C24 | 1.397495 |
| C23 | H26 | 1.087339 |
| C23 | C25 | 1.390423 |
| C24 | H28 | 1.090033 |
| C24 | C27 | 1.392078 |
| C25 | H30 | 1.086387 |
| C25 | C29 | 1.393887 |
| C27 | C29 | 1.391323 |
| C27 | H31 | 1.086147 |
| C29 | H32 | 1.086349 |
| C33 | C34 | 1.400861 |
| C33 | C35 | 1.397339 |
| C34 | C36 | 1.389648 |
| C34 | H37 | 1.087516 |
| C35 | H39 | 1.086576 |
| C35 | C38 | 1.392362 |
| C36 | C40 | 1.393377 |
| C36 | H41 | 1.086351 |
| C38 | H42 | 1.086397 |
| C38 | C40 | 1.391358 |
| C40 | H43 | 1.086054 |
| C44 | C45 | 1.400027 |
| C44 | C46 | 1.397159 |
| C45 | C47 | 1.388470 |
| C45 | H48 | 1.087148 |
| C46 | C49 | 1.393187 |
| C46 | H50 | 1.085699 |
| C47 | H52 | 1.085874 |
| C47 | C51 | 1.393115 |
| C49 | H53 | 1.086521 |
| C49 | C51 | 1.390311 |
| C51 | H54 | 1.086356 |
| C55 | C56 | 1.397931 |
| C55 | C57 | 1.395569 |
| C56 | C58 | 1.390278 |
| C56 | H59 | 1.087359 |
| C57 | H61 | 1.089113 |
| C57 | C60 | 1.391780 |
| C58 | C62 | 1.393627 |
| C58 | H63 | 1.086380 |
| C60 | H64 | 1.086445 |
| C60 | C62 | 1.391204 |
| C62 | H65 | 1.086417 |
| Ni66 | C69 | 1.987534 |
| Ni66 | C68 | 1.980140 |
| C67 | N84 | 1.312774 |
| C67 | H70 | 1.090020 |
| C67 | C73 | 1.418478 |
| C68 | O76 | 1.444100 |
| C68 | C69 | 1.445965 |
| C68 | N84 | 1.362345 |
| C69 | C71 | 1.423600 |
| C69 | H75 | 1.088135 |
| C71 | H72 | 1.087631 |
| C71 | C73 | 1.374180 |
| C73 | H74 | 1.085404 |
| O76 | S77 | 1.643735 |
| S77 | C80 | 1.899196 |
| S77 | O78 | 1.454720 |
| S77 | O79 | 1.457320 |
| C80 | F83 | 1.335489 |
| C80 | F82 | 1.338857 |
| C80 | F81 | 1.335804 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5976.04994417916532 | Eh |
| Nuclear Repulsion | 10435.04915210013132 | Eh |
| Electronic Energy | -16411.09909627930028 | Eh |
| One Electron Energy | -29046.73266573055662 | Eh |
| Two Electron Energy | 12635.63356945125815 | Eh |
| Potential Energy | -11935.42638906457978 | Eh |
| Kinetic Energy | 5959.37644488541446 | Eh |
| Virial Ratio | 2.00279785971703 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.878428200 | -23.886887763 | 2.991540437 |
| y | 14.404875390 | -14.347501281 | 0.057374109 |
| z | -0.762779913 | 1.988379181 | 1.225599268 |
| μ [Debye] | 8.218580468 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5976.04994418 | Eh |
| Dispersion correction | -0.06193857 | Eh |
| Final Single Point Energy | -5976.06982015 | Eh |
| Nuclear Repulsion | 10435.0491521 | Eh |
| Zero point vibrational energy | 0.62110766 | Eh |
| Total enthalpy | -5975.40069808 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08008644 | Eh |
| Rotational entropy | 0.01850626 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.12047852 | Eh |
| Final Gibbs free energy | -5975.5211766 | Eh |
Report data
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