GENERAL INFO
| Title: | /Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_A3_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494311 |
| 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 Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H6 | 1.081864 |
| C1 | C2 | 1.425727 |
| C1 | Fe19 | 2.055899 |
| C1 | C5 | 1.426035 |
| C2 | C3 | 1.439078 |
| C2 | H7 | 1.082046 |
| C2 | Fe19 | 2.030283 |
| C3 | P20 | 1.826036 |
| C3 | Fe19 | 2.033850 |
| C3 | C4 | 1.436543 |
| C4 | Fe19 | 2.044986 |
| C4 | H8 | 1.081150 |
| C4 | C5 | 1.426585 |
| C5 | Fe19 | 2.058885 |
| C5 | H9 | 1.082116 |
| C10 | Fe19 | 2.059275 |
| C10 | C11 | 1.426222 |
| C10 | C12 | 1.426460 |
| C10 | H13 | 1.082071 |
| C11 | Fe19 | 2.056130 |
| C11 | C14 | 1.425823 |
| C11 | H15 | 1.081847 |
| C12 | Fe19 | 2.046248 |
| C12 | H17 | 1.081201 |
| C12 | C16 | 1.436817 |
| C14 | Fe19 | 2.030001 |
| C14 | C16 | 1.439633 |
| C14 | H18 | 1.082172 |
| C16 | Fe19 | 2.033461 |
| C16 | P21 | 1.822820 |
| P20 | C33 | 1.841681 |
| P20 | C22 | 1.840849 |
| P20 | Ni66 | 2.162138 |
| P21 | C55 | 1.841740 |
| P21 | C44 | 1.845053 |
| P21 | Ni66 | 2.170182 |
| C22 | C24 | 1.396258 |
| C22 | C23 | 1.398512 |
| C23 | C25 | 1.390135 |
| C23 | H26 | 1.087232 |
| C24 | H28 | 1.089441 |
| C24 | C27 | 1.392252 |
| C25 | H30 | 1.086370 |
| C25 | C29 | 1.393674 |
| C27 | H31 | 1.086278 |
| C27 | C29 | 1.391130 |
| C29 | H32 | 1.086352 |
| C33 | C35 | 1.397082 |
| C33 | C34 | 1.398682 |
| C34 | H37 | 1.085848 |
| C34 | C36 | 1.388288 |
| C35 | C38 | 1.392124 |
| C35 | H39 | 1.086095 |
| C36 | C40 | 1.392093 |
| C36 | H41 | 1.085932 |
| C38 | H42 | 1.086262 |
| C38 | C40 | 1.390584 |
| C40 | H43 | 1.086157 |
| C44 | C45 | 1.400739 |
| C44 | C46 | 1.397211 |
| C45 | C47 | 1.388979 |
| C45 | H48 | 1.087235 |
| C46 | C49 | 1.392862 |
| C46 | H50 | 1.086004 |
| C47 | H52 | 1.086368 |
| C47 | C51 | 1.393430 |
| C49 | H53 | 1.086457 |
| C49 | C51 | 1.390536 |
| C51 | H54 | 1.086059 |
| C55 | C56 | 1.398877 |
| C55 | C57 | 1.396640 |
| C56 | C58 | 1.390162 |
| C56 | H59 | 1.087399 |
| C57 | H61 | 1.088338 |
| C57 | C60 | 1.392461 |
| C58 | C62 | 1.393800 |
| C58 | H63 | 1.086395 |
| C60 | H64 | 1.086299 |
| C60 | C62 | 1.391131 |
| C62 | H65 | 1.086361 |
| Ni66 | C67 | 2.034241 |
| Ni66 | C71 | 1.994898 |
| C67 | N82 | 1.386381 |
| C67 | H70 | 1.090691 |
| C67 | C71 | 1.444774 |
| C68 | C83 | 1.376309 |
| C68 | H73 | 1.087134 |
| C68 | C71 | 1.420436 |
| C69 | C83 | 1.411795 |
| C69 | O74 | 1.425899 |
| C69 | N82 | 1.286246 |
| C71 | H72 | 1.089003 |
| O74 | S75 | 1.637515 |
| S75 | C78 | 1.900338 |
| S75 | O77 | 1.456209 |
| S75 | O76 | 1.453562 |
| C78 | F80 | 1.334497 |
| C78 | F79 | 1.328136 |
| C78 | F81 | 1.338428 |
| C83 | H84 | 1.084030 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5975.94298520745542 | Eh |
| Nuclear Repulsion | 9931.21507284901236 | Eh |
| Electronic Energy | -15907.15805805646778 | Eh |
| One Electron Energy | -28038.38960644798863 | Eh |
| Two Electron Energy | 12131.23154839152085 | Eh |
| Potential Energy | -11934.38139087160744 | Eh |
| Kinetic Energy | 5958.43840566415292 | Eh |
| Virial Ratio | 2.00293777972542 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.906226944 | -23.477627167 | 2.428599778 |
| y | -29.136481328 | 26.696541641 | -2.439939687 |
| z | -20.140998764 | 19.474359751 | -0.666639013 |
| μ [Debye] | 8.912911778 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5975.94298521 | Eh |
| Dispersion correction | -0.06070975 | Eh |
| Final Single Point Energy | -5976.06619155 | Eh |
| Nuclear Repulsion | 9931.21507285 | Eh |
| Zero point vibrational energy | 0.62151957 | Eh |
| Total enthalpy | -5975.39677164 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07958499 | Eh |
| Rotational entropy | 0.01869507 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.12016588 | Eh |
| Final Gibbs free energy | -5975.51693752 | Eh |
Report data
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