GENERAL INFO
| Title: | /SN_TS/8-OTf Nidppf_SN_8OTf_D_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494373 |
| 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 | C2 | 1.425996 |
| C1 | H6 | 1.081917 |
| C1 | Fe19 | 2.054716 |
| C1 | C5 | 1.426451 |
| C2 | H7 | 1.081871 |
| C2 | Fe19 | 2.033675 |
| C2 | C3 | 1.438746 |
| C3 | Fe19 | 2.036180 |
| C3 | C4 | 1.435910 |
| C3 | P20 | 1.826500 |
| C4 | H8 | 1.081624 |
| C4 | Fe19 | 2.051331 |
| C4 | C5 | 1.425555 |
| C5 | Fe19 | 2.059035 |
| C5 | H9 | 1.081966 |
| C10 | C12 | 1.425960 |
| C10 | C11 | 1.426515 |
| C10 | H13 | 1.082082 |
| C10 | Fe19 | 2.058966 |
| C11 | C14 | 1.425761 |
| C11 | Fe19 | 2.058276 |
| C11 | H15 | 1.081791 |
| C12 | C16 | 1.435775 |
| C12 | H17 | 1.081332 |
| C12 | Fe19 | 2.043976 |
| C14 | H18 | 1.082026 |
| C14 | C16 | 1.438923 |
| C14 | Fe19 | 2.035186 |
| C16 | P21 | 1.819781 |
| C16 | Fe19 | 2.031255 |
| P20 | C33 | 1.840148 |
| P20 | C22 | 1.841347 |
| P20 | Ni66 | 2.208056 |
| P21 | C44 | 1.839461 |
| P21 | C55 | 1.836643 |
| P21 | Ni66 | 2.180790 |
| C22 | C23 | 1.396372 |
| C22 | C24 | 1.396884 |
| C23 | C25 | 1.391464 |
| C23 | H26 | 1.086481 |
| C24 | H28 | 1.088480 |
| C24 | C27 | 1.390603 |
| C25 | H30 | 1.086242 |
| C25 | C29 | 1.392304 |
| C27 | H31 | 1.086307 |
| C27 | C29 | 1.391961 |
| C29 | H32 | 1.086226 |
| C33 | C35 | 1.399395 |
| C33 | C34 | 1.398098 |
| C34 | C36 | 1.390331 |
| C34 | H37 | 1.085006 |
| C35 | C38 | 1.391180 |
| C35 | H39 | 1.086335 |
| C36 | H41 | 1.085884 |
| C36 | C40 | 1.391573 |
| C38 | H42 | 1.086344 |
| C38 | C40 | 1.392183 |
| C40 | H43 | 1.086260 |
| C44 | C46 | 1.397064 |
| C44 | C45 | 1.398782 |
| C45 | H48 | 1.085141 |
| C45 | C47 | 1.389059 |
| C46 | H50 | 1.086434 |
| C46 | C49 | 1.392728 |
| C47 | C51 | 1.393241 |
| C47 | H52 | 1.085988 |
| C49 | H53 | 1.086407 |
| C49 | C51 | 1.390910 |
| C51 | H54 | 1.086307 |
| C55 | C56 | 1.398766 |
| C55 | C57 | 1.395657 |
| C56 | C58 | 1.390047 |
| C56 | H59 | 1.087202 |
| C57 | C60 | 1.391369 |
| C57 | H61 | 1.087383 |
| C58 | H63 | 1.086265 |
| C58 | C62 | 1.393457 |
| C60 | H64 | 1.086102 |
| C60 | C62 | 1.390825 |
| C62 | H65 | 1.086286 |
| Ni66 | C75 | 1.834812 |
| Ni66 | C76 | 2.022152 |
| C67 | F69 | 1.355319 |
| C67 | F71 | 1.343648 |
| C67 | S68 | 1.890986 |
| C67 | F70 | 1.339185 |
| S68 | O74 | 1.475266 |
| S68 | O73 | 1.466283 |
| S68 | O72 | 1.521611 |
| C75 | C76 | 1.374610 |
| C75 | C77 | 1.476537 |
| C76 | H79 | 1.094192 |
| C76 | C78 | 1.517513 |
| C77 | H82 | 1.099437 |
| C77 | H81 | 1.097246 |
| C77 | C80 | 1.538087 |
| C78 | H84 | 1.095492 |
| C78 | H85 | 1.097941 |
| C78 | C83 | 1.541412 |
| C80 | H87 | 1.096745 |
| C80 | H86 | 1.096786 |
| C80 | C88 | 1.544430 |
| C83 | H90 | 1.098388 |
| C83 | H89 | 1.097248 |
| C83 | C91 | 1.531929 |
| C88 | H92 | 1.095980 |
| C88 | C91 | 1.536136 |
| C88 | H93 | 1.096915 |
| C91 | H94 | 1.097570 |
| C91 | H95 | 1.100792 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6040.98817612656239 | Eh |
| Nuclear Repulsion | 11217.76729642018290 | Eh |
| Electronic Energy | -17258.75547254674166 | Eh |
| One Electron Energy | -30696.74812678942544 | Eh |
| Two Electron Energy | 13437.99265424268197 | Eh |
| Potential Energy | -12064.46801408337706 | Eh |
| Kinetic Energy | 6023.47983795681375 | Eh |
| Virial Ratio | 2.00290668162603 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.860321605 | 22.570254264 | 3.709932658 |
| y | -28.122486756 | 25.867938661 | -2.254548095 |
| z | 15.504632800 | -13.709473885 | 1.795158915 |
| μ [Debye] | 11.940820264 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6040.98817613 | Eh |
| Dispersion correction | -0.06835783 | Eh |
| Final Single Point Energy | -6041.00884542 | Eh |
| Nuclear Repulsion | 11217.76729642 | Eh |
| Zero point vibrational energy | 0.73482316 | Eh |
| Total enthalpy | -6040.21962351 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08607381 | Eh |
| Rotational entropy | 0.01859565 | Eh |
| Translational entropy | 0.02193729 | Eh |
| Final entropy | 0.12660676 | Eh |
| Final Gibbs free energy | -6040.34349339 | Eh |
Report data
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