GENERAL INFO
| Title: | /5c_TS/7-OTf Nidppf_5c_7OTf_boat_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494223 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen |
| Formula: | C42H39F3FeNiO3P2S |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | Fe19 | 2.053599 |
| C1 | H6 | 1.081975 |
| C1 | C5 | 1.426121 |
| C1 | C2 | 1.426177 |
| C2 | Fe19 | 2.035370 |
| C2 | C3 | 1.438597 |
| C2 | H7 | 1.081082 |
| C3 | Fe19 | 2.043561 |
| C3 | P20 | 1.833506 |
| C3 | C4 | 1.436392 |
| C4 | Fe19 | 2.053567 |
| C4 | H8 | 1.081283 |
| C4 | C5 | 1.425222 |
| C5 | Fe19 | 2.058605 |
| C5 | H9 | 1.082043 |
| C10 | C12 | 1.426196 |
| C10 | C11 | 1.426879 |
| C10 | H13 | 1.082126 |
| C10 | Fe19 | 2.057931 |
| C11 | H15 | 1.081852 |
| C11 | C14 | 1.425221 |
| C11 | Fe19 | 2.060446 |
| C12 | H17 | 1.081389 |
| C12 | C16 | 1.436688 |
| C12 | Fe19 | 2.042249 |
| C14 | C16 | 1.438104 |
| C14 | H18 | 1.081369 |
| C14 | Fe19 | 2.038685 |
| C16 | Fe19 | 2.032029 |
| C16 | P21 | 1.816892 |
| P20 | C33 | 1.838234 |
| P20 | Ni66 | 2.197017 |
| P20 | C22 | 1.850601 |
| P21 | C55 | 1.842232 |
| P21 | C44 | 1.838251 |
| P21 | Ni66 | 2.213014 |
| C22 | C23 | 1.396476 |
| C22 | C24 | 1.397051 |
| C23 | C25 | 1.392366 |
| C23 | H26 | 1.086066 |
| C24 | H28 | 1.087050 |
| C24 | C27 | 1.390119 |
| C25 | C29 | 1.391644 |
| C25 | H30 | 1.086348 |
| C27 | C29 | 1.392394 |
| C27 | H31 | 1.086565 |
| C29 | H32 | 1.086251 |
| C33 | C35 | 1.397963 |
| C33 | C34 | 1.398618 |
| C34 | H37 | 1.087510 |
| C34 | C36 | 1.390248 |
| C35 | H39 | 1.086184 |
| C35 | C38 | 1.391866 |
| C36 | C40 | 1.392296 |
| C36 | H41 | 1.085583 |
| C38 | H42 | 1.086480 |
| C38 | C40 | 1.391755 |
| C40 | H43 | 1.086388 |
| C44 | C45 | 1.400114 |
| C44 | C46 | 1.395345 |
| C45 | C47 | 1.388625 |
| C45 | H48 | 1.088403 |
| C46 | H50 | 1.086794 |
| C46 | C49 | 1.393961 |
| C47 | H52 | 1.086156 |
| C47 | C51 | 1.394448 |
| C49 | H53 | 1.086491 |
| C49 | C51 | 1.390367 |
| C51 | H54 | 1.086310 |
| C55 | C56 | 1.398971 |
| C55 | C57 | 1.395935 |
| C56 | C58 | 1.390290 |
| C56 | H59 | 1.087346 |
| C57 | C60 | 1.391884 |
| C57 | H61 | 1.085666 |
| C58 | C62 | 1.393050 |
| C58 | H63 | 1.086349 |
| C60 | H64 | 1.086185 |
| C60 | C62 | 1.391014 |
| C62 | H65 | 1.086411 |
| Ni66 | C76 | 1.994022 |
| Ni66 | C75 | 1.849303 |
| C67 | F70 | 1.337834 |
| C67 | F71 | 1.341120 |
| C67 | F69 | 1.338098 |
| C67 | S68 | 1.892447 |
| S68 | O72 | 1.524131 |
| S68 | O74 | 1.468650 |
| S68 | O73 | 1.488228 |
| C75 | C76 | 1.397271 |
| C75 | C77 | 1.488738 |
| C76 | H79 | 1.090043 |
| C76 | C78 | 1.519921 |
| C77 | H82 | 1.095665 |
| C77 | C80 | 1.544624 |
| C77 | H81 | 1.096468 |
| C78 | C83 | 1.536360 |
| C78 | H84 | 1.096299 |
| C78 | H85 | 1.096583 |
| C80 | C86 | 1.536706 |
| C80 | H88 | 1.096438 |
| C80 | H87 | 1.096843 |
| C83 | H89 | 1.098828 |
| C83 | C86 | 1.539600 |
| C83 | H90 | 1.097046 |
| C86 | H92 | 1.098048 |
| C86 | H91 | 1.096396 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6001.68479705820937 | Eh |
| Nuclear Repulsion | 10818.47034056567645 | Eh |
| Electronic Energy | -16820.15513762388582 | Eh |
| One Electron Energy | -29847.03996661598649 | Eh |
| Two Electron Energy | 13026.88482899210248 | Eh |
| Potential Energy | -11985.82975866154084 | Eh |
| Kinetic Energy | 5984.14496160333056 | Eh |
| Virial Ratio | 2.00293105123078 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.394005285 | 1.558001781 | 1.952007066 |
| y | -35.844414789 | 33.807555520 | -2.036859270 |
| z | -9.213417371 | 9.912998161 | 0.699580789 |
| μ [Debye] | 7.388084944 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6001.68479706 | Eh |
| Dispersion correction | -0.06752895 | Eh |
| Final Single Point Energy | -6001.71575511 | Eh |
| Nuclear Repulsion | 10818.47034057 | Eh |
| Zero point vibrational energy | 0.7069566 | Eh |
| Total enthalpy | -6000.94745069 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08209471 | Eh |
| Rotational entropy | 0.0185409 | Eh |
| Translational entropy | 0.02191431 | Eh |
| Final entropy | 0.12254991 | Eh |
| Final Gibbs free energy | -6001.06764143 | Eh |
Report data
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