GENERAL INFO
| Title: | /Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_B3_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494277 |
| 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 | C5 | 1.426426 |
| C1 | C2 | 1.424855 |
| C1 | H6 | 1.081716 |
| C1 | Fe19 | 2.060818 |
| C2 | H7 | 1.082318 |
| C2 | C3 | 1.439541 |
| C2 | Fe19 | 2.035878 |
| C3 | P20 | 1.823776 |
| C3 | Fe19 | 2.029512 |
| C3 | C4 | 1.437089 |
| C4 | C5 | 1.426753 |
| C4 | Fe19 | 2.040603 |
| C4 | H8 | 1.080985 |
| C5 | Fe19 | 2.058651 |
| C5 | H9 | 1.082174 |
| C10 | Fe19 | 2.060552 |
| C10 | C12 | 1.425308 |
| C10 | H13 | 1.081998 |
| C10 | C11 | 1.425738 |
| C11 | Fe19 | 2.052920 |
| C11 | C14 | 1.426542 |
| C11 | H15 | 1.081935 |
| C12 | Fe19 | 2.051536 |
| C12 | H17 | 1.081254 |
| C12 | C16 | 1.436705 |
| C14 | Fe19 | 2.027139 |
| C14 | C16 | 1.440350 |
| C14 | H18 | 1.081365 |
| C16 | Fe19 | 2.038983 |
| C16 | P21 | 1.827667 |
| P20 | C22 | 1.842646 |
| P20 | C33 | 1.838758 |
| P20 | Ni66 | 2.165471 |
| P21 | C55 | 1.838794 |
| P21 | C44 | 1.847239 |
| P21 | Ni66 | 2.177655 |
| C22 | C23 | 1.398671 |
| C22 | C24 | 1.397133 |
| C23 | H26 | 1.087104 |
| C23 | C25 | 1.390412 |
| C24 | C27 | 1.392262 |
| C24 | H28 | 1.089759 |
| C25 | H30 | 1.086373 |
| C25 | C29 | 1.393614 |
| C27 | C29 | 1.391306 |
| C27 | H31 | 1.086309 |
| C29 | H32 | 1.086373 |
| C33 | C34 | 1.399303 |
| C33 | C35 | 1.396387 |
| C34 | H37 | 1.087724 |
| C34 | C36 | 1.388304 |
| C35 | H39 | 1.086620 |
| C35 | C38 | 1.391747 |
| C36 | C40 | 1.392205 |
| C36 | H41 | 1.086220 |
| C38 | H42 | 1.086209 |
| C38 | C40 | 1.389887 |
| C40 | H43 | 1.085577 |
| C44 | C45 | 1.400933 |
| C44 | C46 | 1.397110 |
| C45 | C47 | 1.388618 |
| C45 | H48 | 1.086407 |
| C46 | C49 | 1.393425 |
| C46 | H50 | 1.085149 |
| C47 | H52 | 1.086346 |
| C47 | C51 | 1.393559 |
| C49 | H53 | 1.086474 |
| C49 | C51 | 1.390012 |
| C51 | H54 | 1.086113 |
| C55 | C57 | 1.395400 |
| C55 | C56 | 1.399170 |
| C56 | C58 | 1.389610 |
| C56 | H59 | 1.087189 |
| C57 | H61 | 1.086838 |
| C57 | C60 | 1.392002 |
| C58 | C62 | 1.394387 |
| C58 | H63 | 1.086386 |
| C60 | H64 | 1.085740 |
| C60 | C62 | 1.390442 |
| C62 | H65 | 1.086378 |
| Ni66 | C67 | 2.002353 |
| Ni66 | C82 | 2.010954 |
| C67 | C82 | 1.447351 |
| C67 | C68 | 1.427478 |
| C67 | H71 | 1.088631 |
| C68 | O74 | 1.416612 |
| C68 | C72 | 1.363925 |
| C69 | N84 | 1.313589 |
| C69 | H70 | 1.092045 |
| C69 | C82 | 1.425558 |
| C72 | H73 | 1.086606 |
| C72 | N84 | 1.367961 |
| O74 | S75 | 1.643328 |
| S75 | O77 | 1.451890 |
| S75 | C78 | 1.901995 |
| S75 | O76 | 1.454892 |
| C78 | F81 | 1.334917 |
| C78 | F79 | 1.335730 |
| C78 | F80 | 1.334418 |
| C82 | H83 | 1.090709 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5975.91826916413447 | Eh |
| Nuclear Repulsion | 10172.66472856859582 | Eh |
| Electronic Energy | -16148.58299773273029 | Eh |
| One Electron Energy | -28520.58084809482534 | Eh |
| Two Electron Energy | 12371.99785036209505 | Eh |
| Potential Energy | -11934.62644082951374 | Eh |
| Kinetic Energy | 5958.70817166538018 | Eh |
| Virial Ratio | 2.00288822627371 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.099056496 | -22.351720020 | 1.747336475 |
| y | -24.512984417 | 21.797507927 | -2.715476490 |
| z | -18.882778328 | 18.492682076 | -0.390096252 |
| μ [Debye] | 8.267360606 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5975.91826916 | Eh |
| Dispersion correction | -0.06197571 | Eh |
| Final Single Point Energy | -5976.06147638 | Eh |
| Nuclear Repulsion | 10172.66472857 | Eh |
| Zero point vibrational energy | 0.62172179 | Eh |
| Total enthalpy | -5975.39200969 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07944213 | Eh |
| Rotational entropy | 0.01861094 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.1199389 | Eh |
| Final Gibbs free energy | -5975.51194859 | Eh |
Report data
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