GENERAL INFO
| Title: | /Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_B6_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494280 |
| 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 | 1.424824 |
| C1 | C5 | 1.426790 |
| C1 | H6 | 1.081830 |
| C1 | Fe19 | 2.060004 |
| C2 | H7 | 1.082069 |
| C2 | C3 | 1.439257 |
| C2 | Fe19 | 2.037893 |
| C3 | P20 | 1.816447 |
| C3 | C4 | 1.436747 |
| C3 | Fe19 | 2.032655 |
| C4 | H8 | 1.081309 |
| C4 | Fe19 | 2.040987 |
| C4 | C5 | 1.426577 |
| C5 | H9 | 1.082212 |
| C5 | Fe19 | 2.056516 |
| C10 | H13 | 1.082063 |
| C10 | C11 | 1.426051 |
| C10 | C12 | 1.425228 |
| C10 | Fe19 | 2.059066 |
| C11 | C14 | 1.427059 |
| C11 | Fe19 | 2.049356 |
| C11 | H15 | 1.082020 |
| C12 | C16 | 1.435195 |
| C12 | Fe19 | 2.057555 |
| C12 | H17 | 1.081495 |
| C14 | H18 | 1.082044 |
| C14 | C16 | 1.439754 |
| C14 | Fe19 | 2.028566 |
| C16 | P21 | 1.829768 |
| C16 | Fe19 | 2.047366 |
| P20 | C33 | 1.837186 |
| P20 | C22 | 1.841188 |
| P20 | Ni66 | 2.182631 |
| P21 | C55 | 1.839542 |
| P21 | C44 | 1.845690 |
| P21 | Ni66 | 2.154579 |
| C22 | C24 | 1.397058 |
| C22 | C23 | 1.398525 |
| C23 | H26 | 1.087442 |
| C23 | C25 | 1.390409 |
| C24 | C27 | 1.392105 |
| C24 | H28 | 1.089250 |
| C25 | H30 | 1.086369 |
| C25 | C29 | 1.393474 |
| C27 | C29 | 1.391475 |
| C27 | H31 | 1.086283 |
| C29 | H32 | 1.086405 |
| C33 | C34 | 1.401122 |
| C33 | C35 | 1.396279 |
| C34 | H37 | 1.087538 |
| C34 | C36 | 1.388419 |
| C35 | C38 | 1.393319 |
| C35 | H39 | 1.086577 |
| C36 | H41 | 1.086342 |
| C36 | C40 | 1.394390 |
| C38 | H42 | 1.086471 |
| C38 | C40 | 1.390704 |
| C40 | H43 | 1.086150 |
| C44 | C45 | 1.401262 |
| C44 | C46 | 1.397228 |
| C45 | H48 | 1.085247 |
| C45 | C47 | 1.388306 |
| C46 | H50 | 1.084936 |
| C46 | C49 | 1.393564 |
| C47 | C51 | 1.393664 |
| C47 | H52 | 1.086074 |
| C49 | C51 | 1.390147 |
| C49 | H53 | 1.086607 |
| C51 | H54 | 1.086176 |
| C55 | C57 | 1.396817 |
| C55 | C56 | 1.397921 |
| C56 | C58 | 1.389994 |
| C56 | H59 | 1.086670 |
| C57 | H61 | 1.087879 |
| C57 | C60 | 1.391391 |
| C58 | C62 | 1.393274 |
| C58 | H63 | 1.085979 |
| C60 | H64 | 1.086490 |
| C60 | C62 | 1.391200 |
| C62 | H65 | 1.086393 |
| Ni66 | C82 | 2.025722 |
| Ni66 | N84 | 1.929041 |
| C67 | C82 | 1.428791 |
| C67 | C68 | 1.358708 |
| C67 | O74 | 1.417235 |
| C68 | H69 | 1.083701 |
| C68 | C70 | 1.420158 |
| C70 | H71 | 1.084860 |
| C70 | C72 | 1.372054 |
| C72 | N84 | 1.370051 |
| C72 | H73 | 1.088509 |
| O74 | S75 | 1.639066 |
| S75 | O77 | 1.451632 |
| S75 | O76 | 1.454782 |
| S75 | C78 | 1.902658 |
| C78 | F79 | 1.332277 |
| C78 | F81 | 1.333898 |
| C78 | F80 | 1.337204 |
| C82 | N84 | 1.393543 |
| C82 | H83 | 1.093612 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5975.93273585313545 | Eh |
| Nuclear Repulsion | 10057.57115890511159 | Eh |
| Electronic Energy | -16033.50389475824704 | Eh |
| One Electron Energy | -28291.03640481943148 | Eh |
| Two Electron Energy | 12257.53251006118444 | Eh |
| Potential Energy | -11934.48007301716643 | Eh |
| Kinetic Energy | 5958.54733716403007 | Eh |
| Virial Ratio | 2.00291772435551 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.002574245 | -24.106321479 | 1.896252766 |
| y | -10.624145158 | 9.518702658 | -1.105442501 |
| z | 22.637804786 | -21.285496609 | 1.352308177 |
| μ [Debye] | 6.552967753 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5975.93273585 | Eh |
| Dispersion correction | -0.06180511 | Eh |
| Final Single Point Energy | -5976.06069877 | Eh |
| Nuclear Repulsion | 10057.57115891 | Eh |
| Zero point vibrational energy | 0.62171341 | Eh |
| Total enthalpy | -5975.39106179 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07983594 | Eh |
| Rotational entropy | 0.01860653 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.1203283 | Eh |
| Final Gibbs free energy | -5975.51139009 | Eh |
Report data
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