GENERAL INFO
| Title: | /NiII_initial/6-OTf/from_SN Nidppf_SN_6OTf_chair_ircr_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494241 |
| 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 | C2 | 1.424393 |
| C1 | C5 | 1.426497 |
| C1 | H6 | 1.081777 |
| C1 | Fe19 | 2.062405 |
| C2 | H7 | 1.082104 |
| C2 | C3 | 1.439745 |
| C2 | Fe19 | 2.038229 |
| C3 | P20 | 1.812096 |
| C3 | C4 | 1.438832 |
| C3 | Fe19 | 2.025473 |
| C4 | H8 | 1.080981 |
| C4 | Fe19 | 2.035696 |
| C4 | C5 | 1.426174 |
| C5 | H9 | 1.082131 |
| C5 | Fe19 | 2.058701 |
| C10 | H13 | 1.081917 |
| C10 | C12 | 1.424594 |
| C10 | C11 | 1.425903 |
| C10 | Fe19 | 2.060474 |
| C11 | C14 | 1.426454 |
| C11 | Fe19 | 2.051876 |
| C11 | H15 | 1.081935 |
| C12 | C16 | 1.435308 |
| C12 | Fe19 | 2.056744 |
| C12 | H17 | 1.081469 |
| C14 | H18 | 1.081929 |
| C14 | C16 | 1.439856 |
| C14 | Fe19 | 2.032129 |
| C16 | P21 | 1.826697 |
| C16 | Fe19 | 2.044695 |
| P20 | C22 | 1.839585 |
| P20 | Ni66 | 2.125238 |
| P20 | C33 | 1.831761 |
| P21 | C55 | 1.843466 |
| P21 | Ni66 | 2.245224 |
| P21 | C44 | 1.833322 |
| C22 | C23 | 1.399891 |
| C22 | C24 | 1.395598 |
| C23 | H26 | 1.087238 |
| C23 | C25 | 1.389774 |
| C24 | H28 | 1.084587 |
| C24 | C27 | 1.392089 |
| C25 | H30 | 1.086284 |
| C25 | C29 | 1.393497 |
| C27 | C29 | 1.390558 |
| C27 | H31 | 1.085944 |
| C29 | H32 | 1.086374 |
| C33 | C34 | 1.399170 |
| C33 | C35 | 1.394391 |
| C34 | C36 | 1.388176 |
| C34 | H37 | 1.088014 |
| C35 | H39 | 1.087149 |
| C35 | C38 | 1.393785 |
| C36 | C40 | 1.394734 |
| C36 | H41 | 1.086141 |
| C38 | C40 | 1.390699 |
| C38 | H42 | 1.086350 |
| C40 | H43 | 1.086303 |
| C44 | C45 | 1.398888 |
| C44 | C46 | 1.397659 |
| C45 | H48 | 1.086849 |
| C45 | C47 | 1.388930 |
| C46 | H50 | 1.085527 |
| C46 | C49 | 1.392236 |
| C47 | H52 | 1.085497 |
| C47 | C51 | 1.392164 |
| C49 | C51 | 1.391889 |
| C49 | H53 | 1.086439 |
| C51 | H54 | 1.086287 |
| C55 | C56 | 1.397108 |
| C55 | C57 | 1.397447 |
| C56 | C58 | 1.391000 |
| C56 | H59 | 1.086321 |
| C57 | C60 | 1.391140 |
| C57 | H61 | 1.087239 |
| C58 | H63 | 1.086173 |
| C58 | C62 | 1.392347 |
| C60 | C62 | 1.391769 |
| C60 | H64 | 1.086442 |
| C62 | H65 | 1.086259 |
| Ni66 | C67 | 1.832542 |
| C67 | C68 | 1.338283 |
| C67 | C69 | 1.487140 |
| C68 | C71 | 1.516311 |
| C68 | H72 | 1.100426 |
| C69 | H74 | 1.099623 |
| C69 | C73 | 1.544200 |
| C69 | H75 | 1.095985 |
| O70 | S76 | 1.510694 |
| C71 | C77 | 1.530047 |
| C71 | H79 | 1.096216 |
| C71 | H78 | 1.101352 |
| C73 | C77 | 1.527604 |
| C73 | H80 | 1.096611 |
| C73 | H81 | 1.099935 |
| S76 | O82 | 1.468577 |
| S76 | O83 | 1.482341 |
| S76 | C84 | 1.892775 |
| C77 | H86 | 1.096844 |
| C77 | H85 | 1.098296 |
| C84 | F87 | 1.339924 |
| C84 | F89 | 1.347887 |
| C84 | F88 | 1.347600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5962.39756817332091 | Eh |
| Nuclear Repulsion | 10368.30279067740594 | Eh |
| Electronic Energy | -16330.70035885072684 | Eh |
| One Electron Energy | -28893.60748176317793 | Eh |
| Two Electron Energy | 12562.90712291245109 | Eh |
| Potential Energy | -11908.08306615291440 | Eh |
| Kinetic Energy | 5945.68549797959258 | Eh |
| Virial Ratio | 2.00281078947069 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.097479131 | -17.653791407 | 4.443687724 |
| y | 14.800555097 | -14.044877869 | 0.755677228 |
| z | -5.883006572 | 6.337171106 | 0.454164534 |
| μ [Debye] | 11.515123187 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5962.39756817 | Eh |
| Dispersion correction | -0.06530483 | Eh |
| Final Single Point Energy | -5962.43080545 | Eh |
| Nuclear Repulsion | 10368.30279068 | Eh |
| Zero point vibrational energy | 0.6781844 | Eh |
| Total enthalpy | -5961.70280202 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0830243 | Eh |
| Rotational entropy | 0.01848349 | Eh |
| Translational entropy | 0.02189094 | Eh |
| Final entropy | 0.12339874 | Eh |
| Final Gibbs free energy | -5961.82620076 | Eh |
Report data
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