GENERAL INFO
| Title: | /5c_TS/3-PyOTf Nidppf_5c_3PyOTf_A1_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494209 |
| 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 TS |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | Fe19 | 2.062666 |
| C1 | C2 | 1.423540 |
| C1 | H6 | 1.081799 |
| C1 | C5 | 1.425878 |
| C2 | Fe19 | 2.043503 |
| C2 | H7 | 1.081992 |
| C2 | C3 | 1.440133 |
| C3 | Fe19 | 2.030123 |
| C3 | P20 | 1.818359 |
| C3 | C4 | 1.438036 |
| C4 | Fe19 | 2.036993 |
| C4 | C5 | 1.425599 |
| C4 | H8 | 1.080699 |
| C5 | Fe19 | 2.056970 |
| C5 | H9 | 1.082201 |
| C10 | Fe19 | 2.058003 |
| C10 | C12 | 1.425146 |
| C10 | H13 | 1.081869 |
| C10 | C11 | 1.426922 |
| C11 | Fe19 | 2.049592 |
| C11 | H15 | 1.081965 |
| C11 | C14 | 1.427068 |
| C12 | Fe19 | 2.056395 |
| C12 | C16 | 1.434338 |
| C12 | H17 | 1.081614 |
| C14 | Fe19 | 2.031307 |
| C14 | C16 | 1.439868 |
| C14 | H18 | 1.082061 |
| C16 | Fe19 | 2.043702 |
| C16 | P21 | 1.826186 |
| P20 | C33 | 1.832785 |
| P20 | Ni66 | 2.175393 |
| P20 | C22 | 1.838966 |
| P21 | C55 | 1.840584 |
| P21 | C44 | 1.839146 |
| P21 | Ni66 | 2.228489 |
| C22 | C24 | 1.395521 |
| C22 | C23 | 1.399808 |
| C23 | H26 | 1.086929 |
| C23 | C25 | 1.389935 |
| C24 | H28 | 1.086782 |
| C24 | C27 | 1.392465 |
| C25 | H30 | 1.086348 |
| C25 | C29 | 1.393972 |
| C27 | C29 | 1.390685 |
| C27 | H31 | 1.086308 |
| C29 | H32 | 1.086385 |
| C33 | C34 | 1.400062 |
| C33 | C35 | 1.395244 |
| C34 | H37 | 1.087210 |
| C34 | C36 | 1.389484 |
| C35 | C38 | 1.390515 |
| C35 | H39 | 1.085327 |
| C36 | C40 | 1.392935 |
| C36 | H41 | 1.086456 |
| C38 | H42 | 1.085522 |
| C38 | C40 | 1.390254 |
| C40 | H43 | 1.086145 |
| C44 | C46 | 1.398240 |
| C44 | C45 | 1.398628 |
| C45 | H48 | 1.086425 |
| C45 | C47 | 1.390544 |
| C46 | C49 | 1.391941 |
| C46 | H50 | 1.085907 |
| C47 | C51 | 1.392305 |
| C47 | H52 | 1.086205 |
| C49 | H53 | 1.086331 |
| C49 | C51 | 1.391784 |
| C51 | H54 | 1.086383 |
| C55 | C56 | 1.397235 |
| C55 | C57 | 1.397898 |
| C56 | C58 | 1.390722 |
| C56 | H59 | 1.086128 |
| C57 | C60 | 1.391770 |
| C57 | H61 | 1.085941 |
| C58 | H63 | 1.086264 |
| C58 | C62 | 1.392350 |
| C60 | H64 | 1.086154 |
| C60 | C62 | 1.391230 |
| C62 | H65 | 1.086314 |
| Ni66 | C80 | 2.117980 |
| Ni66 | C67 | 1.835133 |
| C67 | C82 | 1.402654 |
| C67 | C80 | 1.421367 |
| O68 | S70 | 1.522331 |
| C69 | H72 | 1.086677 |
| C69 | C71 | 1.412204 |
| C69 | C82 | 1.376232 |
| S70 | C75 | 1.893240 |
| S70 | O73 | 1.489910 |
| S70 | O74 | 1.464748 |
| C71 | N84 | 1.319091 |
| C71 | H76 | 1.090498 |
| C75 | F78 | 1.342221 |
| C75 | F77 | 1.337164 |
| C75 | F79 | 1.341488 |
| C80 | H81 | 1.089079 |
| C80 | N84 | 1.368578 |
| C82 | H83 | 1.085784 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5976.03274273515126 | Eh |
| Nuclear Repulsion | 10459.20539532908515 | Eh |
| Electronic Energy | -16435.23813806423277 | Eh |
| One Electron Energy | -29095.32929946077638 | Eh |
| Two Electron Energy | 12660.09116139654179 | Eh |
| Potential Energy | -11935.45507660751537 | Eh |
| Kinetic Energy | 5959.42233387236411 | Eh |
| Virial Ratio | 2.00278725150395 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.464186999 | 3.404851489 | 0.940664490 |
| y | -41.161312129 | 37.885205080 | -3.276107050 |
| z | -12.179403375 | 10.961349940 | -1.218053435 |
| μ [Debye] | 9.200248886 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5976.03274274 | Eh |
| Dispersion correction | -0.06338244 | Eh |
| Final Single Point Energy | -5976.04811502 | Eh |
| Nuclear Repulsion | 10459.20539533 | Eh |
| Zero point vibrational energy | 0.62011831 | Eh |
| Total enthalpy | -5975.38017816 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08008299 | Eh |
| Rotational entropy | 0.01847345 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.12044226 | Eh |
| Final Gibbs free energy | -5975.50062042 | Eh |
Report data
This HTML file
