GENERAL INFO
| Title: | /SN_TS/6-OTf Nidppf_SN_6OTf_chair_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494361 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen |
| Formula: | C41H37F3FeNiO3P2S |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.425173 |
| C1 | H6 | 1.081713 |
| C1 | Fe19 | 2.060529 |
| C1 | C5 | 1.425871 |
| C2 | H7 | 1.082233 |
| C2 | C3 | 1.439652 |
| C2 | Fe19 | 2.034412 |
| C3 | P20 | 1.821200 |
| C3 | Fe19 | 2.027767 |
| C3 | C4 | 1.437384 |
| C4 | Fe19 | 2.040396 |
| C4 | H8 | 1.080979 |
| C4 | C5 | 1.426150 |
| C5 | Fe19 | 2.059869 |
| C5 | H9 | 1.082081 |
| C10 | Fe19 | 2.061951 |
| C10 | C12 | 1.425744 |
| C10 | C11 | 1.426130 |
| C10 | H13 | 1.081928 |
| C11 | Fe19 | 2.059176 |
| C11 | C14 | 1.424999 |
| C11 | H15 | 1.081719 |
| C12 | Fe19 | 2.044267 |
| C12 | H17 | 1.081152 |
| C12 | C16 | 1.437702 |
| C14 | Fe19 | 2.030276 |
| C14 | C16 | 1.440359 |
| C14 | H18 | 1.082630 |
| C16 | P21 | 1.813147 |
| C16 | Fe19 | 2.025788 |
| P20 | C33 | 1.836298 |
| P20 | C22 | 1.829328 |
| P20 | Ni66 | 2.160126 |
| P21 | C44 | 1.839958 |
| P21 | C55 | 1.835924 |
| P21 | Ni66 | 2.211186 |
| C22 | C23 | 1.398559 |
| C22 | C24 | 1.395380 |
| C23 | H26 | 1.087234 |
| C23 | C25 | 1.389891 |
| C24 | C27 | 1.390312 |
| C24 | H28 | 1.086645 |
| C25 | H30 | 1.086181 |
| C25 | C29 | 1.393233 |
| C27 | C29 | 1.390866 |
| C27 | H31 | 1.085432 |
| C29 | H32 | 1.086281 |
| C33 | C35 | 1.397371 |
| C33 | C34 | 1.399307 |
| C34 | C36 | 1.389593 |
| C34 | H37 | 1.085866 |
| C35 | H39 | 1.086422 |
| C35 | C38 | 1.392393 |
| C36 | C40 | 1.392839 |
| C36 | H41 | 1.086103 |
| C38 | H42 | 1.086371 |
| C38 | C40 | 1.391509 |
| C40 | H43 | 1.086365 |
| C44 | C46 | 1.395653 |
| C44 | C45 | 1.400015 |
| C45 | H48 | 1.087496 |
| C45 | C47 | 1.388233 |
| C46 | H50 | 1.085880 |
| C46 | C49 | 1.393157 |
| C47 | C51 | 1.393578 |
| C47 | H52 | 1.086076 |
| C49 | C51 | 1.389965 |
| C49 | H53 | 1.086117 |
| C51 | H54 | 1.085965 |
| C55 | C56 | 1.398458 |
| C55 | C57 | 1.396124 |
| C56 | C58 | 1.389693 |
| C56 | H59 | 1.087440 |
| C57 | H61 | 1.089529 |
| C57 | C60 | 1.392251 |
| C58 | C62 | 1.393881 |
| C58 | H63 | 1.086204 |
| C60 | H64 | 1.086109 |
| C60 | C62 | 1.390996 |
| C62 | H65 | 1.086267 |
| Ni66 | C67 | 1.812351 |
| Ni66 | C68 | 2.088249 |
| C67 | C68 | 1.353004 |
| C67 | C69 | 1.469997 |
| C68 | C71 | 1.521162 |
| C68 | H72 | 1.098072 |
| C69 | H74 | 1.097838 |
| C69 | H75 | 1.094644 |
| C69 | C73 | 1.551679 |
| O70 | S76 | 1.504254 |
| C71 | H79 | 1.095583 |
| C71 | C77 | 1.532537 |
| C71 | H78 | 1.100771 |
| C73 | H80 | 1.096010 |
| C73 | H81 | 1.099247 |
| C73 | C77 | 1.527698 |
| S76 | C84 | 1.893037 |
| S76 | O82 | 1.472098 |
| S76 | O83 | 1.479493 |
| C77 | H85 | 1.096140 |
| C77 | H86 | 1.096910 |
| C84 | F87 | 1.340707 |
| C84 | F89 | 1.347643 |
| C84 | F88 | 1.355885 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5962.39417195752867 | Eh |
| Nuclear Repulsion | 10409.57952095095061 | Eh |
| Electronic Energy | -16371.97369290847928 | Eh |
| One Electron Energy | -28976.67080669886491 | Eh |
| Two Electron Energy | 12604.69711379038563 | Eh |
| Potential Energy | -11907.75239309653989 | Eh |
| Kinetic Energy | 5945.35822113901031 | Eh |
| Virial Ratio | 2.00286542041453 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.809066594 | -9.604409206 | 5.204657387 |
| y | 15.423196575 | -14.889838964 | 0.533357611 |
| z | -24.276819410 | 22.392701084 | -1.884118326 |
| μ [Debye] | 14.134506672 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5962.39417196 | Eh |
| Dispersion correction | -0.06336036 | Eh |
| Final Single Point Energy | -5962.41280927 | Eh |
| Nuclear Repulsion | 10409.57952095 | Eh |
| Zero point vibrational energy | 0.67729475 | Eh |
| Total enthalpy | -5961.68441871 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08373317 | Eh |
| Rotational entropy | 0.0185772 | Eh |
| Translational entropy | 0.02189094 | Eh |
| Final entropy | 0.12420131 | Eh |
| Final Gibbs free energy | -5961.80290604 | Eh |
Report data
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