GENERAL INFO
| Title: | /NiII_initial/8-OTf/from_SN Nidppf_5c_8OTf_A_ircf_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494246 |
| 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 | 2.052570 |
| C1 | C5 | 1.426178 |
| C1 | C2 | 1.426329 |
| C1 | H6 | 1.081930 |
| C2 | C3 | 1.439198 |
| C2 | H7 | 1.081862 |
| C2 | Fe19 | 2.034606 |
| C3 | P20 | 1.825084 |
| C3 | C4 | 1.435378 |
| C3 | Fe19 | 2.042811 |
| C4 | Fe19 | 2.055693 |
| C4 | C5 | 1.424655 |
| C4 | H8 | 1.081479 |
| C5 | Fe19 | 2.059478 |
| C5 | H9 | 1.081911 |
| C10 | C12 | 1.425879 |
| C10 | C11 | 1.426807 |
| C10 | H13 | 1.082137 |
| C10 | Fe19 | 2.058015 |
| C11 | C14 | 1.424925 |
| C11 | Fe19 | 2.061383 |
| C11 | H15 | 1.081781 |
| C12 | C16 | 1.437672 |
| C12 | H17 | 1.081284 |
| C12 | Fe19 | 2.038094 |
| C14 | H18 | 1.082077 |
| C14 | C16 | 1.438558 |
| C14 | Fe19 | 2.040340 |
| C16 | P21 | 1.813278 |
| C16 | Fe19 | 2.029111 |
| P20 | C33 | 1.834362 |
| P20 | C22 | 1.844905 |
| P20 | Ni66 | 2.224876 |
| P21 | C44 | 1.830475 |
| P21 | C55 | 1.842361 |
| P21 | Ni66 | 2.139961 |
| C22 | C23 | 1.396878 |
| C22 | C24 | 1.397959 |
| C23 | C25 | 1.391420 |
| C23 | H26 | 1.086352 |
| C24 | H28 | 1.087336 |
| C24 | C27 | 1.390832 |
| C25 | H30 | 1.086197 |
| C25 | C29 | 1.391992 |
| C27 | H31 | 1.086330 |
| C27 | C29 | 1.391920 |
| C29 | H32 | 1.086264 |
| C33 | C35 | 1.398761 |
| C33 | C34 | 1.399640 |
| C34 | C36 | 1.390154 |
| C34 | H37 | 1.086051 |
| C35 | H39 | 1.086144 |
| C35 | C38 | 1.391413 |
| C36 | H41 | 1.085714 |
| C36 | C40 | 1.391817 |
| C38 | H42 | 1.086377 |
| C38 | C40 | 1.392313 |
| C40 | H43 | 1.086384 |
| C44 | C46 | 1.395487 |
| C44 | C45 | 1.399345 |
| C45 | H48 | 1.088277 |
| C45 | C47 | 1.388470 |
| C46 | H50 | 1.086944 |
| C46 | C49 | 1.393815 |
| C47 | H52 | 1.086166 |
| C47 | C51 | 1.394100 |
| C49 | C51 | 1.390943 |
| C49 | H53 | 1.086364 |
| C51 | H54 | 1.086358 |
| C55 | C56 | 1.399543 |
| C55 | C57 | 1.395442 |
| C56 | H59 | 1.087237 |
| C56 | C58 | 1.390234 |
| C57 | C60 | 1.391487 |
| C57 | H61 | 1.084236 |
| C58 | C62 | 1.392874 |
| C58 | H63 | 1.086278 |
| C60 | C62 | 1.390814 |
| C60 | H64 | 1.086181 |
| C62 | H65 | 1.086359 |
| Ni66 | C76 | 2.176637 |
| Ni66 | C75 | 1.839437 |
| C67 | F71 | 1.344170 |
| C67 | S68 | 1.892317 |
| C67 | F70 | 1.341208 |
| C67 | F69 | 1.347680 |
| S68 | O73 | 1.476671 |
| S68 | O72 | 1.507716 |
| S68 | O74 | 1.478856 |
| C75 | C77 | 1.481947 |
| C75 | C76 | 1.336722 |
| C76 | H79 | 1.105737 |
| C76 | C78 | 1.508097 |
| C77 | H95 | 1.104376 |
| C77 | H94 | 1.094290 |
| C77 | C80 | 1.542128 |
| C78 | C81 | 1.538490 |
| C78 | H92 | 1.097042 |
| C78 | H93 | 1.097264 |
| C80 | C82 | 1.538214 |
| C80 | H88 | 1.096833 |
| C80 | H89 | 1.098218 |
| C81 | H91 | 1.097058 |
| C81 | C83 | 1.533224 |
| C81 | H90 | 1.099356 |
| C82 | H87 | 1.100816 |
| C82 | H86 | 1.096931 |
| C82 | C83 | 1.544949 |
| C83 | H84 | 1.096753 |
| C83 | H85 | 1.095703 |
Solvation input
| CPCM Dielectric | -0.02133639933943Eh |
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 | -6041.66450584655649 | Eh |
| Nuclear Repulsion | 11231.80332952494609 | Eh |
| Electronic Energy | -17275.05494593510593 | Eh |
| One Electron Energy | -30724.44781026646888 | Eh |
| Two Electron Energy | 13449.39286433136294 | Eh |
| Potential Energy | -12071.52432168227460 | Eh |
| Kinetic Energy | 6029.85981583571811 | Eh |
| Virial Ratio | 2.00195770554729 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.656894647 | 22.771411321 | 4.114516674 |
| y | -32.453502115 | 29.303183551 | -3.150318564 |
| z | 5.227866846 | -4.186563735 | 1.041303111 |
| μ [Debye] | 13.435047569 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6041.66450585 | Eh |
| Final Single Point Energy | -6041.66450585 | Eh |
| CPCM Dielectric | -0.0213364 | Eh |
| Nuclear Repulsion | 11231.80332952 | Eh |
Report data
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