GENERAL INFO
| Title: | /SN_TS/8-OTf Nidppf_SN_8OTf_B_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494369 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen |
| Formula: | C43H41F3FeNiO3P2S |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H6 | 1.081934 |
| C1 | C2 | 1.425789 |
| C1 | Fe19 | 2.053037 |
| C1 | C5 | 1.426701 |
| C2 | H7 | 1.082487 |
| C2 | Fe19 | 2.036901 |
| C2 | C3 | 1.437678 |
| C3 | P20 | 1.826455 |
| C3 | C4 | 1.433823 |
| C3 | Fe19 | 2.041337 |
| C4 | C5 | 1.426227 |
| C4 | H8 | 1.081642 |
| C4 | Fe19 | 2.054397 |
| C5 | H9 | 1.081973 |
| C5 | Fe19 | 2.057463 |
| C10 | H13 | 1.082095 |
| C10 | C12 | 1.426245 |
| C10 | Fe19 | 2.057524 |
| C10 | C11 | 1.426412 |
| C11 | C14 | 1.425806 |
| C11 | H15 | 1.081813 |
| C11 | Fe19 | 2.058785 |
| C12 | H17 | 1.081017 |
| C12 | C16 | 1.436334 |
| C12 | Fe19 | 2.042028 |
| C14 | C16 | 1.438915 |
| C14 | Fe19 | 2.036740 |
| C14 | H18 | 1.082366 |
| C16 | P21 | 1.820163 |
| C16 | Fe19 | 2.033634 |
| P20 | Ni66 | 2.215377 |
| P20 | C33 | 1.834900 |
| P20 | C22 | 1.838909 |
| P21 | Ni66 | 2.189958 |
| P21 | C44 | 1.840062 |
| P21 | C55 | 1.833795 |
| C22 | C23 | 1.395530 |
| C22 | C24 | 1.399365 |
| C23 | C25 | 1.392946 |
| C23 | H26 | 1.085879 |
| C24 | C27 | 1.389346 |
| C24 | H28 | 1.087699 |
| C25 | H30 | 1.086251 |
| C25 | C29 | 1.390733 |
| C27 | H31 | 1.086318 |
| C27 | C29 | 1.392907 |
| C29 | H32 | 1.086151 |
| C33 | C35 | 1.400534 |
| C33 | C34 | 1.396206 |
| C34 | H37 | 1.085874 |
| C34 | C36 | 1.392156 |
| C35 | H39 | 1.087153 |
| C35 | C38 | 1.389635 |
| C36 | H41 | 1.085905 |
| C36 | C40 | 1.390526 |
| C38 | H42 | 1.086383 |
| C38 | C40 | 1.394276 |
| C40 | H43 | 1.086461 |
| C44 | C46 | 1.397356 |
| C44 | C45 | 1.399543 |
| C45 | C47 | 1.389278 |
| C45 | H48 | 1.085607 |
| C46 | C49 | 1.392519 |
| C46 | H50 | 1.086451 |
| C47 | C51 | 1.393123 |
| C47 | H52 | 1.086216 |
| C49 | C51 | 1.391188 |
| C49 | H53 | 1.086401 |
| C51 | H54 | 1.086265 |
| C55 | C56 | 1.399154 |
| C55 | C57 | 1.395523 |
| C56 | H59 | 1.087251 |
| C56 | C58 | 1.389685 |
| C57 | H61 | 1.086714 |
| C57 | C60 | 1.391358 |
| C58 | H63 | 1.086340 |
| C58 | C62 | 1.393915 |
| C60 | H64 | 1.085967 |
| C60 | C62 | 1.390544 |
| C62 | H65 | 1.086335 |
| Ni66 | C67 | 2.003459 |
| Ni66 | C69 | 1.814683 |
| C67 | H70 | 1.094202 |
| C67 | C69 | 1.381894 |
| C67 | C68 | 1.520216 |
| C68 | C71 | 1.537575 |
| C68 | H72 | 1.093330 |
| C68 | H73 | 1.097270 |
| C69 | C74 | 1.472324 |
| C71 | C78 | 1.530190 |
| C71 | H77 | 1.099554 |
| C71 | H76 | 1.097869 |
| C74 | H81 | 1.093355 |
| C74 | H80 | 1.099368 |
| C74 | C79 | 1.550284 |
| O75 | S82 | 1.516341 |
| C78 | C85 | 1.533596 |
| C78 | H84 | 1.097733 |
| C78 | H83 | 1.096693 |
| C79 | H86 | 1.096749 |
| C79 | H87 | 1.094884 |
| C79 | C85 | 1.538462 |
| S82 | O89 | 1.472389 |
| S82 | O88 | 1.480058 |
| S82 | C90 | 1.894565 |
| C85 | H92 | 1.098329 |
| C85 | H91 | 1.099822 |
| C90 | F94 | 1.344782 |
| C90 | F95 | 1.340215 |
| C90 | F93 | 1.345273 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6040.99328510720079 | Eh |
| Nuclear Repulsion | 11174.16556494489851 | Eh |
| Electronic Energy | -17215.15885005209930 | Eh |
| One Electron Energy | -30609.36216234990934 | Eh |
| Two Electron Energy | 13394.20331229781004 | Eh |
| Potential Energy | -12064.90085224599352 | Eh |
| Kinetic Energy | 6023.90756713879273 | Eh |
| Virial Ratio | 2.00283631808390 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.889385234 | 29.995593465 | -0.893791768 |
| y | 22.634849719 | -20.761371481 | 1.873478238 |
| z | 6.731559576 | -10.270753541 | -3.539193965 |
| μ [Debye] | 10.429018676 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6040.99328511 | Eh |
| Dispersion correction | -0.06821936 | Eh |
| Final Single Point Energy | -6041.01255066 | Eh |
| Nuclear Repulsion | 11174.16556494 | Eh |
| Zero point vibrational energy | 0.73485928 | Eh |
| Total enthalpy | -6040.22620236 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08650808 | Eh |
| Rotational entropy | 0.01862084 | Eh |
| Translational entropy | 0.02193729 | Eh |
| Final entropy | 0.12706621 | Eh |
| Final Gibbs free energy | -6040.35326858 | Eh |
Report data
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