GENERAL INFO
| Title: | /5c_TS/2-PyOTf Nidppf_5c_2PyOTf_B1_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494205 |
| 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 | 1.424732 |
| C1 | H6 | 1.081848 |
| C1 | C5 | 1.426278 |
| C1 | Fe19 | 2.057758 |
| C2 | H7 | 1.081029 |
| C2 | C3 | 1.439565 |
| C2 | Fe19 | 2.039108 |
| C3 | C4 | 1.437488 |
| C3 | P20 | 1.821112 |
| C3 | Fe19 | 2.035066 |
| C4 | C5 | 1.425478 |
| C4 | Fe19 | 2.041332 |
| C4 | H8 | 1.080866 |
| C5 | H9 | 1.082166 |
| C5 | Fe19 | 2.056811 |
| C10 | C12 | 1.426098 |
| C10 | Fe19 | 2.055037 |
| C10 | H13 | 1.081937 |
| C10 | C11 | 1.427256 |
| C11 | Fe19 | 2.049453 |
| C11 | H15 | 1.081944 |
| C11 | C14 | 1.427094 |
| C12 | Fe19 | 2.053358 |
| C12 | C16 | 1.434117 |
| C12 | H17 | 1.081743 |
| C14 | Fe19 | 2.033842 |
| C14 | C16 | 1.439242 |
| C14 | H18 | 1.082265 |
| C16 | Fe19 | 2.045689 |
| C16 | P21 | 1.825642 |
| P20 | Ni66 | 2.155715 |
| P20 | C22 | 1.839502 |
| P20 | C33 | 1.835176 |
| P21 | C55 | 1.842045 |
| P21 | C44 | 1.844081 |
| P21 | Ni66 | 2.203731 |
| C22 | C23 | 1.399405 |
| C22 | C24 | 1.395444 |
| C23 | H26 | 1.087181 |
| C23 | C25 | 1.390170 |
| C24 | H28 | 1.086805 |
| C24 | C27 | 1.392348 |
| C25 | C29 | 1.393946 |
| C25 | H30 | 1.086382 |
| C27 | C29 | 1.390844 |
| C27 | H31 | 1.086428 |
| C29 | H32 | 1.086424 |
| C33 | C35 | 1.395312 |
| C33 | C34 | 1.399702 |
| C34 | C36 | 1.388803 |
| C34 | H37 | 1.087330 |
| C35 | C38 | 1.391435 |
| C35 | H39 | 1.086150 |
| C36 | C40 | 1.393275 |
| C36 | H41 | 1.086493 |
| C38 | C40 | 1.389661 |
| C38 | H42 | 1.085617 |
| C40 | H43 | 1.086074 |
| C44 | C46 | 1.398870 |
| C44 | C45 | 1.398660 |
| C45 | H48 | 1.087513 |
| C45 | C47 | 1.390976 |
| C46 | H50 | 1.086477 |
| C46 | C49 | 1.391428 |
| C47 | C51 | 1.391862 |
| C47 | H52 | 1.086329 |
| C49 | H53 | 1.086392 |
| C49 | C51 | 1.392184 |
| C51 | H54 | 1.086383 |
| C55 | C57 | 1.397128 |
| C55 | C56 | 1.398166 |
| C56 | C58 | 1.389841 |
| C56 | H59 | 1.086315 |
| C57 | H61 | 1.086179 |
| C57 | C60 | 1.392834 |
| C58 | H63 | 1.086388 |
| C58 | C62 | 1.393785 |
| C60 | H64 | 1.086299 |
| C60 | C62 | 1.390600 |
| C62 | H65 | 1.086473 |
| Ni66 | N84 | 1.906834 |
| Ni66 | C67 | 1.904753 |
| C67 | N84 | 1.348266 |
| C67 | O69 | 1.639447 |
| C67 | C68 | 1.432592 |
| C68 | H72 | 1.084557 |
| C68 | C71 | 1.367443 |
| O69 | S73 | 1.571051 |
| C70 | N84 | 1.362065 |
| C70 | C75 | 1.370145 |
| C70 | H74 | 1.088979 |
| C71 | H76 | 1.086854 |
| C71 | C75 | 1.420725 |
| S73 | C79 | 1.900279 |
| S73 | O78 | 1.458319 |
| S73 | O77 | 1.470880 |
| C75 | H80 | 1.084656 |
| C79 | F81 | 1.336348 |
| C79 | F82 | 1.335454 |
| C79 | F83 | 1.340620 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5976.06068191733175 | Eh |
| Nuclear Repulsion | 10482.33709516159615 | Eh |
| Electronic Energy | -16458.39777707892790 | Eh |
| One Electron Energy | -29142.50368562928998 | Eh |
| Two Electron Energy | 12684.10590855036207 | Eh |
| Potential Energy | -11935.62039519775863 | Eh |
| Kinetic Energy | 5959.55971328042597 | Eh |
| Virial Ratio | 2.00276882344179 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.363732605 | 4.214754913 | 0.851022307 |
| y | -40.248510625 | 37.384361593 | -2.864149032 |
| z | 10.280619139 | -9.796902558 | 0.483716581 |
| μ [Debye] | 7.693536077 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5976.06068192 | Eh |
| Dispersion correction | -0.06319936 | Eh |
| Final Single Point Energy | -5976.06909287 | Eh |
| Nuclear Repulsion | 10482.33709516 | Eh |
| Zero point vibrational energy | 0.62088785 | Eh |
| Total enthalpy | -5975.40079371 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07787517 | Eh |
| Rotational entropy | 0.01846384 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.11822483 | Eh |
| Final Gibbs free energy | -5975.51901855 | Eh |
Report data
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