GENERAL INFO
| Title: | /SN_TS/PhOTf Nidppf_SN_PhOTf_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494399 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen |
| Formula: | C41H33F3FeNiO3P2S |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.425486 |
| C1 | H6 | 1.081740 |
| C1 | C5 | 1.425628 |
| C1 | Fe19 | 2.058559 |
| C2 | H7 | 1.082349 |
| C2 | C3 | 1.439586 |
| C2 | Fe19 | 2.032381 |
| C3 | P20 | 1.823297 |
| C3 | C4 | 1.437216 |
| C3 | Fe19 | 2.031507 |
| C4 | C5 | 1.425821 |
| C4 | Fe19 | 2.043140 |
| C4 | H8 | 1.081005 |
| C5 | H9 | 1.082038 |
| C5 | Fe19 | 2.060369 |
| C10 | C11 | 1.426160 |
| C10 | C12 | 1.425981 |
| C10 | H13 | 1.081944 |
| C10 | Fe19 | 2.061315 |
| C11 | C14 | 1.424679 |
| C11 | H15 | 1.081672 |
| C11 | Fe19 | 2.060528 |
| C12 | H17 | 1.081039 |
| C12 | C16 | 1.437826 |
| C12 | Fe19 | 2.041760 |
| C14 | H18 | 1.082428 |
| C14 | C16 | 1.440856 |
| C14 | Fe19 | 2.030852 |
| C16 | P21 | 1.811557 |
| C16 | Fe19 | 2.023175 |
| P20 | C33 | 1.835547 |
| P20 | Ni66 | 2.162034 |
| P20 | C22 | 1.829183 |
| P21 | C55 | 1.834588 |
| P21 | C44 | 1.839723 |
| P21 | Ni66 | 2.209150 |
| C22 | C24 | 1.395446 |
| C22 | C23 | 1.397872 |
| C23 | H26 | 1.087094 |
| C23 | C25 | 1.390351 |
| C24 | C27 | 1.390133 |
| C24 | H28 | 1.087500 |
| C25 | H30 | 1.086162 |
| C25 | C29 | 1.392736 |
| C27 | C29 | 1.391041 |
| C27 | H31 | 1.085744 |
| C29 | H32 | 1.086192 |
| C33 | C35 | 1.398669 |
| C33 | C34 | 1.398487 |
| C34 | H37 | 1.083814 |
| C34 | C36 | 1.390488 |
| C35 | H39 | 1.086030 |
| C35 | C38 | 1.391203 |
| C36 | C40 | 1.391788 |
| C36 | H41 | 1.085521 |
| C38 | H42 | 1.086338 |
| C38 | C40 | 1.392410 |
| C40 | H43 | 1.086362 |
| C44 | C45 | 1.399797 |
| C44 | C46 | 1.395711 |
| C45 | C47 | 1.388443 |
| C45 | H48 | 1.087513 |
| C46 | H50 | 1.086177 |
| C46 | C49 | 1.393177 |
| C47 | H52 | 1.086270 |
| C47 | C51 | 1.393758 |
| C49 | H53 | 1.086162 |
| C49 | C51 | 1.390194 |
| C51 | H54 | 1.086024 |
| C55 | C56 | 1.398546 |
| C55 | C57 | 1.396959 |
| C56 | H59 | 1.087418 |
| C56 | C58 | 1.389715 |
| C57 | H61 | 1.090010 |
| C57 | C60 | 1.392141 |
| C58 | C62 | 1.393915 |
| C58 | H63 | 1.086202 |
| C60 | H64 | 1.085978 |
| C60 | C62 | 1.390913 |
| C62 | H65 | 1.086286 |
| Ni66 | C72 | 2.133351 |
| Ni66 | C73 | 1.815158 |
| C67 | C68 | 1.405236 |
| C67 | H77 | 1.085643 |
| C67 | C69 | 1.380864 |
| C68 | C70 | 1.385970 |
| C68 | H71 | 1.086909 |
| C69 | H75 | 1.086917 |
| C69 | C72 | 1.411849 |
| C70 | H76 | 1.085412 |
| C70 | C73 | 1.392623 |
| C72 | C73 | 1.407696 |
| C72 | H74 | 1.092357 |
| O78 | S79 | 1.523136 |
| S79 | O81 | 1.474145 |
| S79 | O80 | 1.470352 |
| S79 | C82 | 1.897058 |
| C82 | F84 | 1.346542 |
| C82 | F85 | 1.341367 |
| C82 | F83 | 1.347271 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5959.98243587204342 | Eh |
| Nuclear Repulsion | 10298.02279360831744 | Eh |
| Electronic Energy | -16258.00522948036087 | Eh |
| One Electron Energy | -28750.67448295984650 | Eh |
| Two Electron Energy | 12492.66925347948563 | Eh |
| Potential Energy | -11903.01003760074309 | Eh |
| Kinetic Energy | 5943.02760172869876 | Eh |
| Virial Ratio | 2.00285289506958 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.330390193 | -17.420054682 | 4.910335510 |
| y | 15.393295082 | -15.446621806 | -0.053326724 |
| z | -20.544402141 | 18.033166317 | -2.511235824 |
| μ [Debye] | 14.019241631 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5959.98243587 | Eh |
| Dispersion correction | -0.06245791 | Eh |
| Final Single Point Energy | -5960.00372991 | Eh |
| Nuclear Repulsion | 10298.02279361 | Eh |
| Zero point vibrational energy | 0.63140535 | Eh |
| Total enthalpy | -5959.322806 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08131029 | Eh |
| Rotational entropy | 0.01855392 | Eh |
| Translational entropy | 0.02188415 | Eh |
| Final entropy | 0.12174837 | Eh |
| Final Gibbs free energy | -5959.43916247 | Eh |
Report data
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