GENERAL INFO
| Title: | /NiII_initial/7-OTf/from_SN Nidppf_SN_7OTf_chair_ircr_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494295 |
| 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 Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H6 | 1.081858 |
| C1 | C2 | 1.425593 |
| C1 | C5 | 1.426513 |
| C1 | Fe19 | 2.056621 |
| C2 | H7 | 1.081959 |
| C2 | Fe19 | 2.032940 |
| C2 | C3 | 1.437830 |
| C3 | P20 | 1.824950 |
| C3 | C4 | 1.437857 |
| C3 | Fe19 | 2.025621 |
| C4 | C5 | 1.425971 |
| C4 | Fe19 | 2.042585 |
| C4 | H8 | 1.081574 |
| C5 | Fe19 | 2.059959 |
| C5 | H9 | 1.081909 |
| C10 | C12 | 1.425748 |
| C10 | C11 | 1.426435 |
| C10 | H13 | 1.081952 |
| C10 | Fe19 | 2.062685 |
| C11 | C14 | 1.425410 |
| C11 | H15 | 1.081770 |
| C11 | Fe19 | 2.060330 |
| C12 | C16 | 1.436697 |
| C12 | Fe19 | 2.042886 |
| C12 | H17 | 1.081341 |
| C14 | H18 | 1.081774 |
| C14 | C16 | 1.439378 |
| C14 | Fe19 | 2.029663 |
| C16 | Fe19 | 2.020907 |
| C16 | P21 | 1.811897 |
| P20 | C33 | 1.840757 |
| P20 | C22 | 1.840708 |
| P20 | Ni66 | 2.108426 |
| P21 | C55 | 1.832464 |
| P21 | C44 | 1.841929 |
| P21 | Ni66 | 2.246546 |
| C22 | C23 | 1.395521 |
| C22 | C24 | 1.396877 |
| C23 | H26 | 1.085938 |
| C23 | C25 | 1.391623 |
| C24 | H28 | 1.087140 |
| C24 | C27 | 1.390628 |
| C25 | H30 | 1.086202 |
| C25 | C29 | 1.392029 |
| C27 | H31 | 1.086219 |
| C27 | C29 | 1.392020 |
| C29 | H32 | 1.086241 |
| C33 | C35 | 1.401056 |
| C33 | C34 | 1.397315 |
| C34 | H37 | 1.086339 |
| C34 | C36 | 1.391232 |
| C35 | H39 | 1.086995 |
| C35 | C38 | 1.390230 |
| C36 | C40 | 1.391128 |
| C36 | H41 | 1.085922 |
| C38 | H42 | 1.086358 |
| C38 | C40 | 1.393418 |
| C40 | H43 | 1.086480 |
| C44 | C46 | 1.397448 |
| C44 | C45 | 1.400830 |
| C45 | H48 | 1.085439 |
| C45 | C47 | 1.389049 |
| C46 | C49 | 1.392748 |
| C46 | H50 | 1.086103 |
| C47 | C51 | 1.393206 |
| C47 | H52 | 1.085981 |
| C49 | H53 | 1.086391 |
| C49 | C51 | 1.390710 |
| C51 | H54 | 1.086366 |
| C55 | C56 | 1.398175 |
| C55 | C57 | 1.396110 |
| C56 | H59 | 1.087523 |
| C56 | C58 | 1.389863 |
| C57 | C60 | 1.391326 |
| C57 | H61 | 1.086708 |
| C58 | H63 | 1.086228 |
| C58 | C62 | 1.393261 |
| C60 | H64 | 1.085870 |
| C60 | C62 | 1.390994 |
| C62 | H65 | 1.086320 |
| Ni66 | O72 | 2.068726 |
| Ni66 | C75 | 1.908729 |
| C67 | F70 | 1.346289 |
| C67 | F71 | 1.344147 |
| C67 | S68 | 1.892981 |
| C67 | F69 | 1.340390 |
| S68 | O73 | 1.471645 |
| S68 | O72 | 1.520360 |
| S68 | O74 | 1.474399 |
| C75 | C76 | 1.327846 |
| C75 | C77 | 1.497895 |
| C76 | H79 | 1.105533 |
| C76 | C78 | 1.517195 |
| C77 | H91 | 1.094741 |
| C77 | H92 | 1.102644 |
| C77 | C80 | 1.537674 |
| C78 | C81 | 1.533661 |
| C78 | H90 | 1.101792 |
| C78 | H89 | 1.094852 |
| C80 | H88 | 1.095728 |
| C80 | H87 | 1.098471 |
| C80 | C82 | 1.531058 |
| C81 | H86 | 1.098685 |
| C81 | C82 | 1.530865 |
| C81 | H85 | 1.097303 |
| C82 | H83 | 1.097989 |
| C82 | H84 | 1.101790 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6001.69556607987761 | Eh |
| Nuclear Repulsion | 10803.69962364822277 | Eh |
| Electronic Energy | -16805.39518972810038 | Eh |
| One Electron Energy | -29816.79076886896655 | Eh |
| Two Electron Energy | 13011.39557914086618 | Eh |
| Potential Energy | -11986.48913907292444 | Eh |
| Kinetic Energy | 5984.79357299304684 | Eh |
| Virial Ratio | 2.00282415640250 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.168450218 | 17.676751489 | 3.508301271 |
| y | -28.892214681 | 26.750657222 | -2.141557460 |
| z | 19.116395565 | -18.169864126 | 0.946531439 |
| μ [Debye] | 10.720955629 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6001.69556608 | Eh |
| Dispersion correction | -0.06706059 | Eh |
| Final Single Point Energy | -6001.7357708 | Eh |
| Nuclear Repulsion | 10803.69962365 | Eh |
| Zero point vibrational energy | 0.70725674 | Eh |
| Total enthalpy | -6000.97761875 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08494189 | Eh |
| Rotational entropy | 0.01854355 | Eh |
| Translational entropy | 0.02191431 | Eh |
| Final entropy | 0.12539975 | Eh |
| Final Gibbs free energy | -6001.1030185 | Eh |
Report data
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