GENERAL INFO
| Title: | /Ni_eta2_complexes/6-OTf Nidppf_e2_6OTf_boat_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494333 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen |
| Formula: | C41H37F3FeNiO3P2S |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C5 | 1.426682 |
| C1 | H6 | 1.081853 |
| C1 | C2 | 1.426290 |
| C1 | Fe19 | 2.057860 |
| C2 | C3 | 1.438252 |
| C2 | H7 | 1.082822 |
| C2 | Fe19 | 2.038389 |
| C3 | P20 | 1.822878 |
| C3 | Fe19 | 2.039464 |
| C3 | C4 | 1.435960 |
| C4 | C5 | 1.426912 |
| C4 | H8 | 1.081264 |
| C4 | Fe19 | 2.043806 |
| C5 | H9 | 1.082193 |
| C5 | Fe19 | 2.056195 |
| C10 | H13 | 1.082077 |
| C10 | C12 | 1.426714 |
| C10 | C11 | 1.426118 |
| C10 | Fe19 | 2.057474 |
| C11 | C14 | 1.425902 |
| C11 | H15 | 1.081944 |
| C11 | Fe19 | 2.052825 |
| C12 | C16 | 1.433805 |
| C12 | Fe19 | 2.058136 |
| C12 | H17 | 1.081219 |
| C14 | H18 | 1.082098 |
| C14 | C16 | 1.437400 |
| C14 | Fe19 | 2.038929 |
| C16 | P21 | 1.832846 |
| C16 | Fe19 | 2.050126 |
| P20 | C22 | 1.840779 |
| P20 | C33 | 1.843120 |
| P20 | Ni66 | 2.152398 |
| P21 | C55 | 1.840403 |
| P21 | Ni66 | 2.153647 |
| P21 | C44 | 1.840617 |
| C22 | C23 | 1.398743 |
| C22 | C24 | 1.395845 |
| C23 | H26 | 1.087353 |
| C23 | C25 | 1.390181 |
| C24 | C27 | 1.392232 |
| C24 | H28 | 1.087544 |
| C25 | H30 | 1.086441 |
| C25 | C29 | 1.393803 |
| C27 | H31 | 1.086269 |
| C27 | C29 | 1.391027 |
| C29 | H32 | 1.086408 |
| C33 | C34 | 1.400106 |
| C33 | C35 | 1.395870 |
| C34 | H37 | 1.087055 |
| C34 | C36 | 1.388540 |
| C35 | H39 | 1.086681 |
| C35 | C38 | 1.393509 |
| C36 | C40 | 1.394040 |
| C36 | H41 | 1.086478 |
| C38 | H42 | 1.086481 |
| C38 | C40 | 1.390517 |
| C40 | H43 | 1.086206 |
| C44 | C45 | 1.397507 |
| C44 | C46 | 1.399120 |
| C45 | H48 | 1.087413 |
| C45 | C47 | 1.392204 |
| C46 | C49 | 1.390070 |
| C46 | H50 | 1.087265 |
| C47 | H52 | 1.086099 |
| C47 | C51 | 1.391194 |
| C49 | H53 | 1.086428 |
| C49 | C51 | 1.393956 |
| C51 | H54 | 1.086433 |
| C55 | C56 | 1.396292 |
| C55 | C57 | 1.400335 |
| C56 | C58 | 1.392778 |
| C56 | H59 | 1.085898 |
| C57 | H61 | 1.087560 |
| C57 | C60 | 1.389174 |
| C58 | H63 | 1.086384 |
| C58 | C62 | 1.390608 |
| C60 | H64 | 1.086424 |
| C60 | C62 | 1.393015 |
| C62 | H65 | 1.086157 |
| Ni66 | C69 | 1.944644 |
| Ni66 | C67 | 1.982476 |
| C67 | C69 | 1.415834 |
| C67 | C68 | 1.518675 |
| C67 | H70 | 1.090873 |
| C68 | H72 | 1.098326 |
| C68 | H73 | 1.095028 |
| C68 | C71 | 1.541884 |
| C69 | C74 | 1.506036 |
| C69 | O75 | 1.477138 |
| C71 | H77 | 1.096811 |
| C71 | H78 | 1.095944 |
| C71 | C76 | 1.549244 |
| C74 | H79 | 1.097785 |
| C74 | H80 | 1.094458 |
| C74 | C76 | 1.549087 |
| O75 | S81 | 1.619565 |
| C76 | H82 | 1.096668 |
| C76 | H83 | 1.093705 |
| S81 | O84 | 1.461656 |
| S81 | C86 | 1.898794 |
| S81 | O85 | 1.460088 |
| C86 | F87 | 1.336248 |
| C86 | F89 | 1.335821 |
| C86 | F88 | 1.335620 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5962.40886063009566 | Eh |
| Nuclear Repulsion | 10523.58058667340993 | Eh |
| Electronic Energy | -16485.98944730350559 | Eh |
| One Electron Energy | -29204.97562606265274 | Eh |
| Two Electron Energy | 12718.98617875914715 | Eh |
| Potential Energy | -11907.69911051694362 | Eh |
| Kinetic Energy | 5945.29024988684796 | Eh |
| Virial Ratio | 2.00287935660392 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.088441293 | -17.661084603 | 2.427356690 |
| y | 11.577274540 | -12.246041822 | -0.668767282 |
| z | -14.786791278 | 14.982389460 | 0.195598182 |
| μ [Debye] | 6.419018254 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5962.40886063 | Eh |
| Dispersion correction | -0.06359764 | Eh |
| Final Single Point Energy | -5962.42871767 | Eh |
| Nuclear Repulsion | 10523.58058667 | Eh |
| Zero point vibrational energy | 0.6793253 | Eh |
| Total enthalpy | -5961.70018393 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08216625 | Eh |
| Rotational entropy | 0.01855266 | Eh |
| Translational entropy | 0.02189094 | Eh |
| Final entropy | 0.12260986 | Eh |
| Final Gibbs free energy | -5961.82279379 | Eh |
Report data
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