GENERAL INFO
| Title: | /Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_B4_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494318 |
| 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 | C2 | 1.425233 |
| C1 | C5 | 1.425901 |
| C1 | H6 | 1.081734 |
| C1 | Fe19 | 2.058434 |
| C2 | H7 | 1.082344 |
| C2 | C3 | 1.439911 |
| C2 | Fe19 | 2.032633 |
| C3 | P20 | 1.823664 |
| C3 | C4 | 1.437526 |
| C3 | Fe19 | 2.033718 |
| C4 | H8 | 1.080990 |
| C4 | Fe19 | 2.043021 |
| C4 | C5 | 1.426573 |
| C5 | H9 | 1.082102 |
| C5 | Fe19 | 2.059070 |
| C10 | C12 | 1.426461 |
| C10 | C11 | 1.425935 |
| C10 | H13 | 1.082096 |
| C10 | Fe19 | 2.059016 |
| C11 | C14 | 1.425780 |
| C11 | Fe19 | 2.056500 |
| C11 | H15 | 1.081799 |
| C12 | H17 | 1.081048 |
| C12 | C16 | 1.436790 |
| C12 | Fe19 | 2.044899 |
| C14 | H18 | 1.082048 |
| C14 | C16 | 1.439863 |
| C14 | Fe19 | 2.030637 |
| C16 | Fe19 | 2.033638 |
| C16 | P21 | 1.825023 |
| P20 | C22 | 1.839109 |
| P20 | Ni66 | 2.161043 |
| P20 | C33 | 1.839601 |
| P21 | C55 | 1.837882 |
| P21 | C44 | 1.845848 |
| P21 | Ni66 | 2.169817 |
| C22 | C23 | 1.399016 |
| C22 | C24 | 1.396478 |
| C23 | H26 | 1.087238 |
| C23 | C25 | 1.390164 |
| C24 | C27 | 1.392393 |
| C24 | H28 | 1.089587 |
| C25 | H30 | 1.086363 |
| C25 | C29 | 1.393765 |
| C27 | C29 | 1.391035 |
| C27 | H31 | 1.086204 |
| C29 | H32 | 1.086313 |
| C33 | C34 | 1.400107 |
| C33 | C35 | 1.398367 |
| C34 | C36 | 1.390744 |
| C34 | H37 | 1.087154 |
| C35 | C38 | 1.391331 |
| C35 | H39 | 1.086214 |
| C36 | C40 | 1.392841 |
| C36 | H41 | 1.086426 |
| C38 | H42 | 1.086147 |
| C38 | C40 | 1.391721 |
| C40 | H43 | 1.086019 |
| C44 | C45 | 1.399543 |
| C44 | C46 | 1.397580 |
| C45 | C47 | 1.389785 |
| C45 | H48 | 1.086634 |
| C46 | C49 | 1.392250 |
| C46 | H50 | 1.086244 |
| C47 | H52 | 1.086458 |
| C47 | C51 | 1.392895 |
| C49 | H53 | 1.086450 |
| C49 | C51 | 1.390999 |
| C51 | H54 | 1.086116 |
| C55 | C56 | 1.399413 |
| C55 | C57 | 1.396106 |
| C56 | H59 | 1.087386 |
| C56 | C58 | 1.389826 |
| C57 | H61 | 1.088432 |
| C57 | C60 | 1.391660 |
| C58 | C62 | 1.394398 |
| C58 | H63 | 1.086411 |
| C60 | H64 | 1.085897 |
| C60 | C62 | 1.390570 |
| C62 | H65 | 1.086355 |
| Ni66 | C67 | 1.996703 |
| Ni66 | C74 | 2.036614 |
| C67 | C70 | 1.431289 |
| C67 | H72 | 1.088664 |
| C67 | C74 | 1.443708 |
| C68 | H76 | 1.090158 |
| C68 | N73 | 1.317016 |
| C68 | C74 | 1.422618 |
| C69 | O77 | 1.417842 |
| C69 | C70 | 1.362728 |
| C69 | N73 | 1.345399 |
| C70 | H71 | 1.084156 |
| C74 | H75 | 1.089541 |
| O77 | S78 | 1.644785 |
| S78 | O79 | 1.452673 |
| S78 | O80 | 1.454057 |
| S78 | C81 | 1.899289 |
| C81 | F83 | 1.335009 |
| C81 | F82 | 1.336738 |
| C81 | F84 | 1.336219 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5975.94384382124736 | Eh |
| Nuclear Repulsion | 9932.44354808147909 | Eh |
| Electronic Energy | -15908.38739190272645 | Eh |
| One Electron Energy | -28040.43715712241828 | Eh |
| Two Electron Energy | 12132.04976521969184 | Eh |
| Potential Energy | -11934.40032591496129 | Eh |
| Kinetic Energy | 5958.45648209371393 | Eh |
| Virial Ratio | 2.00293488116932 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.348743886 | -13.253466881 | 2.095277005 |
| y | -38.231262978 | 35.310719835 | -2.920543143 |
| z | -8.480961399 | 9.412470455 | 0.931509056 |
| μ [Debye] | 9.438071829 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5975.94384382 | Eh |
| Dispersion correction | -0.06109025 | Eh |
| Final Single Point Energy | -5976.06885582 | Eh |
| Nuclear Repulsion | 9932.44354808 | Eh |
| Zero point vibrational energy | 0.62170832 | Eh |
| Total enthalpy | -5975.39932904 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07990577 | Eh |
| Rotational entropy | 0.0186683 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.12045989 | Eh |
| Final Gibbs free energy | -5975.51978892 | Eh |
Report data
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