GENERAL INFO
| Title: | /5c_TS/2-PyOTf Nidppf_5c_2PyOTf_A1_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494201 |
| 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 | C2 | 1.424745 |
| C1 | H6 | 1.081916 |
| C1 | C5 | 1.426205 |
| C1 | Fe19 | 2.057368 |
| C2 | H7 | 1.080988 |
| C2 | C3 | 1.439593 |
| C2 | Fe19 | 2.038410 |
| C3 | P20 | 1.820599 |
| C3 | C4 | 1.437456 |
| C3 | Fe19 | 2.034571 |
| C4 | C5 | 1.425464 |
| C4 | Fe19 | 2.041623 |
| C4 | H8 | 1.080975 |
| C5 | H9 | 1.082135 |
| C5 | Fe19 | 2.057094 |
| C10 | C12 | 1.426034 |
| C10 | H13 | 1.081941 |
| C10 | C11 | 1.427213 |
| C10 | Fe19 | 2.055269 |
| C11 | H15 | 1.081953 |
| C11 | C14 | 1.427024 |
| C11 | Fe19 | 2.050293 |
| C12 | C16 | 1.434037 |
| C12 | Fe19 | 2.052554 |
| C12 | H17 | 1.081805 |
| C14 | C16 | 1.439328 |
| C14 | H18 | 1.082293 |
| C14 | Fe19 | 2.034603 |
| C16 | P21 | 1.826172 |
| C16 | Fe19 | 2.044413 |
| P20 | C33 | 1.835194 |
| P20 | Ni66 | 2.156738 |
| P20 | C22 | 1.839155 |
| P21 | C55 | 1.841458 |
| P21 | C44 | 1.843649 |
| P21 | Ni66 | 2.203725 |
| C22 | C24 | 1.395457 |
| C22 | C23 | 1.399368 |
| C23 | C25 | 1.390175 |
| C23 | H26 | 1.087175 |
| C24 | H28 | 1.086747 |
| C24 | C27 | 1.392296 |
| C25 | H30 | 1.086380 |
| C25 | C29 | 1.393914 |
| C27 | C29 | 1.390876 |
| C27 | H31 | 1.086445 |
| C29 | H32 | 1.086413 |
| C33 | C35 | 1.395388 |
| C33 | C34 | 1.399661 |
| C34 | H37 | 1.087400 |
| C34 | C36 | 1.388785 |
| C35 | H39 | 1.086110 |
| C35 | C38 | 1.391296 |
| C36 | C40 | 1.393247 |
| C36 | H41 | 1.086498 |
| C38 | C40 | 1.389560 |
| C38 | H42 | 1.085575 |
| C40 | H43 | 1.086047 |
| C44 | C46 | 1.398967 |
| C44 | C45 | 1.398590 |
| C45 | H48 | 1.087507 |
| C45 | C47 | 1.391048 |
| C46 | H50 | 1.086498 |
| C46 | C49 | 1.391275 |
| C47 | C51 | 1.391871 |
| C47 | H52 | 1.086319 |
| C49 | H53 | 1.086371 |
| C49 | C51 | 1.392258 |
| C51 | H54 | 1.086383 |
| C55 | C57 | 1.397324 |
| C55 | C56 | 1.397976 |
| C56 | C58 | 1.389958 |
| C56 | H59 | 1.086273 |
| C57 | H61 | 1.086407 |
| C57 | C60 | 1.392543 |
| C58 | H63 | 1.086380 |
| C58 | C62 | 1.393667 |
| C60 | H64 | 1.086274 |
| C60 | C62 | 1.390732 |
| C62 | H65 | 1.086470 |
| Ni66 | N84 | 1.905225 |
| Ni66 | C67 | 1.902243 |
| C67 | N84 | 1.347138 |
| C67 | O69 | 1.650188 |
| C67 | C68 | 1.431976 |
| C68 | H72 | 1.084643 |
| C68 | C71 | 1.367848 |
| O69 | S73 | 1.568717 |
| C70 | N84 | 1.361821 |
| C70 | C75 | 1.370250 |
| C70 | H74 | 1.088940 |
| C71 | H76 | 1.086840 |
| C71 | C75 | 1.420505 |
| S73 | O78 | 1.458614 |
| S73 | C79 | 1.900615 |
| S73 | O77 | 1.471381 |
| C75 | H80 | 1.084686 |
| C79 | F82 | 1.336663 |
| C79 | F81 | 1.335520 |
| C79 | F83 | 1.340849 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5976.03893692248494 | Eh |
| Nuclear Repulsion | 10453.55272175929895 | Eh |
| Electronic Energy | -16429.59165868178388 | Eh |
| One Electron Energy | -29085.11563263260541 | Eh |
| Two Electron Energy | 12655.52397395082153 | Eh |
| Potential Energy | -11935.09367127482983 | Eh |
| Kinetic Energy | 5959.05473435234489 | Eh |
| Virial Ratio | 2.00285015045628 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.043647386 | 3.920676873 | 0.877029487 |
| y | -39.758386985 | 36.845751978 | -2.912635007 |
| z | -11.278565407 | 10.811454000 | -0.467111407 |
| μ [Debye] | 7.822304972 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5976.03893692 | Eh |
| Dispersion correction | -0.06322707 | Eh |
| Final Single Point Energy | -5976.06910436 | Eh |
| Nuclear Repulsion | 10453.55272176 | Eh |
| Zero point vibrational energy | 0.62084752 | Eh |
| Total enthalpy | -5975.38827341 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07794585 | Eh |
| Rotational entropy | 0.01846275 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.11829442 | Eh |
| Final Gibbs free energy | -5975.50519911 | Eh |
Report data
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