GENERAL INFO
| Title: | /NiII_final/8-OTf NiOTfcoctBdppf_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494391 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen |
| Formula: | C43H41F3FeNiO3P2S |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H7 | 1.097778 |
| C1 | C16 | 1.525257 |
| C1 | H11 | 1.100300 |
| C1 | C2 | 1.536595 |
| C2 | C4 | 1.518394 |
| C2 | H12 | 1.097380 |
| C2 | H8 | 1.095578 |
| C3 | C5 | 1.540969 |
| C3 | H9 | 1.098626 |
| C3 | H13 | 1.093735 |
| C3 | C19 | 1.540492 |
| C4 | C6 | 1.335751 |
| C4 | H14 | 1.093570 |
| C5 | C6 | 1.500408 |
| C5 | H15 | 1.100389 |
| C5 | H10 | 1.100087 |
| C6 | Ni22 | 1.922618 |
| C16 | H17 | 1.093046 |
| C16 | H18 | 1.098083 |
| C16 | C19 | 1.531923 |
| C19 | H20 | 1.100208 |
| C19 | H21 | 1.098231 |
| Ni22 | O90 | 1.952717 |
| Ni22 | P51 | 2.321596 |
| Ni22 | P23 | 2.137303 |
| P23 | C25 | 1.840491 |
| P23 | C24 | 1.820691 |
| P23 | C26 | 1.840100 |
| C24 | C28 | 1.439846 |
| C24 | Fe29 | 2.015707 |
| C24 | C27 | 1.441174 |
| C25 | C31 | 1.395967 |
| C25 | C30 | 1.399535 |
| C26 | C33 | 1.397638 |
| C26 | C32 | 1.396986 |
| C27 | C34 | 1.423877 |
| C27 | H35 | 1.081602 |
| C27 | Fe29 | 2.029755 |
| C28 | C36 | 1.425183 |
| C28 | Fe29 | 2.038294 |
| C28 | H37 | 1.079598 |
| Fe29 | C36 | 2.064259 |
| Fe29 | C58 | 2.062125 |
| Fe29 | C50 | 2.034558 |
| Fe29 | C60 | 2.058560 |
| Fe29 | C49 | 2.047994 |
| Fe29 | C38 | 2.031139 |
| Fe29 | C34 | 2.061335 |
| C30 | C39 | 1.389627 |
| C30 | H40 | 1.085714 |
| C31 | C41 | 1.392061 |
| C31 | H42 | 1.086265 |
| C32 | H44 | 1.086353 |
| C32 | C43 | 1.391922 |
| C33 | H46 | 1.086246 |
| C33 | C45 | 1.389690 |
| C34 | C36 | 1.425411 |
| C34 | H47 | 1.081682 |
| C36 | H48 | 1.082036 |
| C38 | P51 | 1.825220 |
| C38 | C49 | 1.437143 |
| C38 | C50 | 1.440357 |
| C39 | C52 | 1.394575 |
| C39 | H53 | 1.086283 |
| C41 | C52 | 1.390390 |
| C41 | H54 | 1.086282 |
| C43 | C55 | 1.390312 |
| C43 | H56 | 1.086049 |
| C45 | H57 | 1.086106 |
| C45 | C55 | 1.392861 |
| C49 | H59 | 1.081313 |
| C49 | C58 | 1.424369 |
| C50 | C60 | 1.425596 |
| C50 | H61 | 1.081381 |
| P51 | C63 | 1.834880 |
| P51 | C62 | 1.842512 |
| C52 | H64 | 1.086260 |
| C55 | H65 | 1.086154 |
| C58 | H66 | 1.081856 |
| C58 | C60 | 1.426042 |
| C60 | H67 | 1.081935 |
| C62 | C68 | 1.399902 |
| C62 | C69 | 1.398192 |
| C63 | C70 | 1.397111 |
| C63 | C71 | 1.394879 |
| C68 | C72 | 1.390166 |
| C68 | H73 | 1.085719 |
| C69 | H75 | 1.085879 |
| C69 | C74 | 1.392072 |
| C70 | C76 | 1.389563 |
| C70 | H77 | 1.086756 |
| C71 | H79 | 1.086694 |
| C71 | C78 | 1.390809 |
| C72 | H81 | 1.086188 |
| C72 | C80 | 1.392573 |
| C74 | C80 | 1.391167 |
| C74 | H82 | 1.086397 |
| C76 | H84 | 1.086217 |
| C76 | C83 | 1.393327 |
| C78 | H85 | 1.085505 |
| C78 | C83 | 1.390305 |
| C80 | H86 | 1.086379 |
| C83 | H87 | 1.086322 |
| O88 | S89 | 1.468981 |
| S89 | C92 | 1.894203 |
| S89 | O90 | 1.533548 |
| S89 | O91 | 1.468614 |
| C92 | F94 | 1.339887 |
| C92 | F93 | 1.340893 |
| C92 | F95 | 1.346239 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6041.01482943314113 | Eh |
| Nuclear Repulsion | 11222.43852411528860 | Eh |
| Electronic Energy | -17263.45335354842973 | Eh |
| One Electron Energy | -30706.76373916635202 | Eh |
| Two Electron Energy | 13443.31038561792229 | Eh |
| Potential Energy | -12064.43740894883376 | Eh |
| Kinetic Energy | 6023.42257951569354 | Eh |
| Virial Ratio | 2.00292064016516 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.159170030 | 13.676442978 | 2.517272948 |
| y | -12.125828344 | 15.205715209 | 3.079886865 |
| z | 39.374109626 | -37.011959544 | 2.362150082 |
| μ [Debye] | 11.758973807 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6041.01482943 | Eh |
| Dispersion correction | -0.07104409 | Eh |
| Final Single Point Energy | -6041.03650617 | Eh |
| Nuclear Repulsion | 11222.43852412 | Eh |
| Zero point vibrational energy | 0.73687994 | Eh |
| Total enthalpy | -6040.24807582 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08523605 | Eh |
| Rotational entropy | 0.01858807 | Eh |
| Translational entropy | 0.02193729 | Eh |
| Final entropy | 0.12576141 | Eh |
| Final Gibbs free energy | -6040.37383723 | Eh |
Report data
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