GENERAL INFO
| Title: | /NiII_initial/7-OTf/from_5c Nidppf_5c_7OTf_chair_ircr_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494243 |
| 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 | Fe19 | 2.061879 |
| C1 | C5 | 1.426595 |
| C1 | C2 | 1.424524 |
| C1 | H6 | 1.081760 |
| C2 | H7 | 1.082204 |
| C2 | C3 | 1.439013 |
| C2 | Fe19 | 2.041899 |
| C3 | P20 | 1.812540 |
| C3 | Fe19 | 2.030863 |
| C3 | C4 | 1.438133 |
| C4 | Fe19 | 2.037001 |
| C4 | C5 | 1.425840 |
| C4 | H8 | 1.080972 |
| C5 | Fe19 | 2.058078 |
| C5 | H9 | 1.082138 |
| C10 | C12 | 1.424612 |
| C10 | H13 | 1.081873 |
| C10 | Fe19 | 2.058982 |
| C10 | C11 | 1.426444 |
| C11 | Fe19 | 2.052538 |
| C11 | H15 | 1.081914 |
| C11 | C14 | 1.426413 |
| C12 | H17 | 1.081431 |
| C12 | C16 | 1.435352 |
| C12 | Fe19 | 2.055796 |
| C14 | Fe19 | 2.036567 |
| C14 | H18 | 1.081891 |
| C14 | C16 | 1.438889 |
| C16 | P21 | 1.825742 |
| C16 | Fe19 | 2.045180 |
| P20 | C33 | 1.827193 |
| P20 | C22 | 1.839778 |
| P20 | Ni66 | 2.131834 |
| P21 | C55 | 1.845435 |
| P21 | Ni66 | 2.220816 |
| P21 | C44 | 1.832548 |
| C22 | C23 | 1.399768 |
| C22 | C24 | 1.394432 |
| C23 | H26 | 1.087197 |
| C23 | C25 | 1.389887 |
| C24 | C27 | 1.391686 |
| C24 | H28 | 1.083326 |
| C25 | C29 | 1.393302 |
| C25 | H30 | 1.086246 |
| C27 | C29 | 1.390668 |
| C27 | H31 | 1.086204 |
| C29 | H32 | 1.086371 |
| C33 | C35 | 1.394816 |
| C33 | C34 | 1.400050 |
| C34 | C36 | 1.388295 |
| C34 | H37 | 1.087974 |
| C35 | H39 | 1.086991 |
| C35 | C38 | 1.393926 |
| C36 | H41 | 1.085972 |
| C36 | C40 | 1.394489 |
| C38 | C40 | 1.390916 |
| C38 | H42 | 1.086306 |
| C40 | H43 | 1.086361 |
| C44 | C45 | 1.399584 |
| C44 | C46 | 1.398463 |
| C45 | H48 | 1.087394 |
| C45 | C47 | 1.390356 |
| C46 | C49 | 1.391426 |
| C46 | H50 | 1.086357 |
| C47 | H52 | 1.085622 |
| C47 | C51 | 1.392054 |
| C49 | C51 | 1.392504 |
| C49 | H53 | 1.086376 |
| C51 | H54 | 1.086433 |
| C55 | C56 | 1.396814 |
| C55 | C57 | 1.398083 |
| C56 | C58 | 1.391152 |
| C56 | H59 | 1.086117 |
| C57 | C60 | 1.391091 |
| C57 | H61 | 1.087579 |
| C58 | C62 | 1.392024 |
| C58 | H63 | 1.086159 |
| C60 | H64 | 1.086224 |
| C60 | C62 | 1.391716 |
| C62 | H65 | 1.086254 |
| Ni66 | C67 | 1.868595 |
| Ni66 | C68 | 2.128129 |
| C67 | C68 | 1.318947 |
| C67 | C69 | 1.481651 |
| C68 | C71 | 1.512041 |
| C68 | H72 | 1.134689 |
| C69 | H74 | 1.103431 |
| C69 | H75 | 1.093444 |
| C69 | C73 | 1.536026 |
| O70 | S76 | 1.476720 |
| C71 | H78 | 1.093930 |
| C71 | C77 | 1.532652 |
| C71 | H79 | 1.100767 |
| C73 | C80 | 1.533719 |
| C73 | H81 | 1.098195 |
| C73 | H82 | 1.097279 |
| S76 | O83 | 1.502873 |
| S76 | C85 | 1.892794 |
| S76 | O84 | 1.482875 |
| C77 | C80 | 1.534034 |
| C77 | H87 | 1.098284 |
| C77 | H86 | 1.097112 |
| C80 | H88 | 1.101956 |
| C80 | H89 | 1.097571 |
| C85 | F92 | 1.349705 |
| C85 | F91 | 1.342148 |
| C85 | F90 | 1.344233 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6001.70518231543610 | Eh |
| Nuclear Repulsion | 10878.79230317398105 | Eh |
| Electronic Energy | -16880.49748548941716 | Eh |
| One Electron Energy | -29967.51584801987701 | Eh |
| Two Electron Energy | 13087.01836253045985 | Eh |
| Potential Energy | -11986.53599866993318 | Eh |
| Kinetic Energy | 5984.83081635449616 | Eh |
| Virial Ratio | 2.00281952263627 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.547372156 | -13.272998752 | 4.274373404 |
| y | 18.736741894 | -18.877617803 | -0.140875909 |
| z | 15.807535523 | -17.247211430 | -1.439675907 |
| μ [Debye] | 11.469898535 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6001.70518232 | Eh |
| Dispersion correction | -0.06716398 | Eh |
| Final Single Point Energy | -6001.72926269 | Eh |
| Nuclear Repulsion | 10878.79230317 | Eh |
| Zero point vibrational energy | 0.70856786 | Eh |
| Total enthalpy | -6000.9698619 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08447675 | Eh |
| Rotational entropy | 0.01854726 | Eh |
| Translational entropy | 0.02191431 | Eh |
| Final entropy | 0.12493832 | Eh |
| Final Gibbs free energy | -6001.09480021 | Eh |
Report data
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