GENERAL INFO
| Title: | /Ni_eta2_complexes/8-OTf Nidppf_e2_8OTf_A_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494340 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen |
| Formula: | C43H41F3FeNiO3P2S |
| Calculation type: | Single point |
| Method: | DFT ( wb97m-v ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | Fe19 | 2.052150 |
| C1 | C5 | 1.426413 |
| C1 | C2 | 1.426209 |
| C1 | H6 | 1.081958 |
| C2 | H7 | 1.082277 |
| C2 | Fe19 | 2.035088 |
| C2 | C3 | 1.437871 |
| C3 | P20 | 1.835208 |
| C3 | C4 | 1.434394 |
| C3 | Fe19 | 2.043167 |
| C4 | Fe19 | 2.055839 |
| C4 | C5 | 1.426528 |
| C4 | H8 | 1.081463 |
| C5 | Fe19 | 2.057301 |
| C5 | H9 | 1.082100 |
| C10 | C12 | 1.426607 |
| C10 | C11 | 1.426618 |
| C10 | H13 | 1.082163 |
| C10 | Fe19 | 2.057135 |
| C11 | C14 | 1.425937 |
| C11 | Fe19 | 2.058872 |
| C11 | H15 | 1.081818 |
| C12 | C16 | 1.435951 |
| C12 | H17 | 1.081165 |
| C12 | Fe19 | 2.042181 |
| C14 | H18 | 1.082258 |
| C14 | C16 | 1.438638 |
| C14 | Fe19 | 2.036644 |
| C16 | P21 | 1.822537 |
| C16 | Fe19 | 2.033239 |
| P20 | C33 | 1.843869 |
| P20 | C22 | 1.842992 |
| P20 | Ni66 | 2.165915 |
| P21 | C44 | 1.844279 |
| P21 | C55 | 1.842246 |
| P21 | Ni66 | 2.169713 |
| C22 | C23 | 1.395737 |
| C22 | C24 | 1.400112 |
| C23 | H26 | 1.085906 |
| C23 | C25 | 1.393282 |
| C24 | H28 | 1.087433 |
| C24 | C27 | 1.388828 |
| C25 | C29 | 1.390516 |
| C25 | H30 | 1.086381 |
| C27 | C29 | 1.393205 |
| C27 | H31 | 1.086380 |
| C29 | H32 | 1.086156 |
| C33 | C35 | 1.399453 |
| C33 | C34 | 1.396471 |
| C34 | H37 | 1.085735 |
| C34 | C36 | 1.392058 |
| C35 | H39 | 1.087003 |
| C35 | C38 | 1.390256 |
| C36 | C40 | 1.391116 |
| C36 | H41 | 1.086283 |
| C38 | H42 | 1.086392 |
| C38 | C40 | 1.393514 |
| C40 | H43 | 1.086383 |
| C44 | C46 | 1.397029 |
| C44 | C45 | 1.400016 |
| C45 | C47 | 1.389046 |
| C45 | H48 | 1.085959 |
| C46 | H50 | 1.086521 |
| C46 | C49 | 1.392604 |
| C47 | H52 | 1.086140 |
| C47 | C51 | 1.393273 |
| C49 | H53 | 1.086469 |
| C49 | C51 | 1.391031 |
| C51 | H54 | 1.086206 |
| C55 | C56 | 1.398828 |
| C55 | C57 | 1.396062 |
| C56 | C58 | 1.390314 |
| C56 | H59 | 1.087166 |
| C57 | C60 | 1.391936 |
| C57 | H61 | 1.087888 |
| C58 | H63 | 1.086409 |
| C58 | C62 | 1.393804 |
| C60 | H64 | 1.086403 |
| C60 | C62 | 1.391059 |
| C62 | H65 | 1.086411 |
| Ni66 | C75 | 1.955506 |
| Ni66 | C76 | 1.998843 |
| C67 | S68 | 1.897896 |
| C67 | F70 | 1.336492 |
| C67 | F71 | 1.334933 |
| C67 | F69 | 1.340142 |
| S68 | O72 | 1.618721 |
| S68 | O73 | 1.459488 |
| S68 | O74 | 1.461056 |
| O72 | C75 | 1.483613 |
| C75 | C76 | 1.412018 |
| C75 | C77 | 1.505022 |
| C76 | H79 | 1.090884 |
| C76 | C78 | 1.512240 |
| C77 | H95 | 1.098078 |
| C77 | C80 | 1.538786 |
| C77 | H94 | 1.094841 |
| C78 | H92 | 1.096213 |
| C78 | C81 | 1.537442 |
| C78 | H93 | 1.096928 |
| C80 | C82 | 1.534803 |
| C80 | H89 | 1.098463 |
| C80 | H88 | 1.099595 |
| C81 | H90 | 1.099911 |
| C81 | H91 | 1.098908 |
| C81 | C83 | 1.531054 |
| C82 | H87 | 1.100391 |
| C82 | H86 | 1.097256 |
| C82 | C83 | 1.540820 |
| C83 | H84 | 1.097457 |
| C83 | H85 | 1.094341 |
Solvation input
| CPCM Dielectric | -0.01715913291674Eh |
Parameters: |
|
| Epsilon | 2.2706 |
| Refrac | 1.5011 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 1.8500 |
| H | 1.2000 |
| Fe | 1.9400 |
| P | 2.1200 |
| Ni | 1.8400 |
| S | 2.4900 |
| F | 1.7300 |
| O | 2.2940 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6041.65583824055375 | Eh |
| Nuclear Repulsion | 11182.45350764313844 | Eh |
| Electronic Energy | -17225.70015405900631 | Eh |
| One Electron Energy | -30625.62635296830194 | Eh |
| Two Electron Energy | 13399.92619890929745 | Eh |
| Potential Energy | -12071.45008571427388 | Eh |
| Kinetic Energy | 6029.79424747372104 | Eh |
| Virial Ratio | 2.00196716343544 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.689759636 | 19.741574078 | 3.051814442 |
| y | -26.955582655 | 25.883615336 | -1.071967319 |
| z | 15.390977650 | -14.355841655 | 1.035135996 |
| μ [Debye] | 8.632460882 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6041.65583824 | Eh |
| Final Single Point Energy | -6041.65583824 | Eh |
| CPCM Dielectric | -0.01715913 | Eh |
| Nuclear Repulsion | 11182.45350764 | Eh |
Report data
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