GENERAL INFO
| Title: | /Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_B4_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494278 |
| 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 | C2 | 1.425364 |
| C1 | C5 | 1.425923 |
| C1 | H6 | 1.081734 |
| C1 | Fe19 | 2.057846 |
| C2 | H7 | 1.081922 |
| C2 | C3 | 1.439944 |
| C2 | Fe19 | 2.032584 |
| C3 | P20 | 1.823040 |
| C3 | C4 | 1.437195 |
| C3 | Fe19 | 2.035742 |
| C4 | H8 | 1.081073 |
| C4 | Fe19 | 2.044173 |
| C4 | C5 | 1.426413 |
| C5 | H9 | 1.082114 |
| C5 | Fe19 | 2.058782 |
| C10 | C12 | 1.426560 |
| C10 | C11 | 1.426591 |
| C10 | H13 | 1.082135 |
| C10 | Fe19 | 2.058245 |
| C11 | C14 | 1.425983 |
| C11 | Fe19 | 2.055593 |
| C11 | H15 | 1.081895 |
| C12 | H17 | 1.081481 |
| C12 | C16 | 1.435731 |
| C12 | Fe19 | 2.048022 |
| C14 | H18 | 1.081876 |
| C14 | C16 | 1.439077 |
| C14 | Fe19 | 2.032586 |
| C16 | Fe19 | 2.036033 |
| C16 | P21 | 1.824814 |
| P20 | C22 | 1.838523 |
| P20 | Ni66 | 2.166378 |
| P20 | C33 | 1.840335 |
| P21 | C55 | 1.841238 |
| P21 | C44 | 1.845247 |
| P21 | Ni66 | 2.164317 |
| C22 | C23 | 1.398880 |
| C22 | C24 | 1.396577 |
| C23 | H26 | 1.087297 |
| C23 | C25 | 1.390239 |
| C24 | C27 | 1.392343 |
| C24 | H28 | 1.089448 |
| C25 | H30 | 1.086374 |
| C25 | C29 | 1.393761 |
| C27 | C29 | 1.391117 |
| C27 | H31 | 1.086178 |
| C29 | H32 | 1.086328 |
| C33 | C34 | 1.400545 |
| C33 | C35 | 1.398587 |
| C34 | C36 | 1.390592 |
| C34 | H37 | 1.087360 |
| C35 | H39 | 1.086272 |
| C35 | C38 | 1.391641 |
| C36 | C40 | 1.393318 |
| C36 | H41 | 1.086488 |
| C38 | C40 | 1.391906 |
| C38 | H42 | 1.086242 |
| C40 | H43 | 1.086041 |
| C44 | C46 | 1.397198 |
| C44 | C45 | 1.401159 |
| C45 | H48 | 1.088706 |
| C45 | C47 | 1.389370 |
| C46 | H50 | 1.086057 |
| C46 | C49 | 1.393372 |
| C47 | C51 | 1.393717 |
| C47 | H52 | 1.086464 |
| C49 | C51 | 1.390333 |
| C49 | H53 | 1.086541 |
| C51 | H54 | 1.086394 |
| C55 | C56 | 1.397891 |
| C55 | C57 | 1.396156 |
| C56 | H59 | 1.087413 |
| C56 | C58 | 1.390650 |
| C57 | H61 | 1.088803 |
| C57 | C60 | 1.391337 |
| C58 | C62 | 1.393436 |
| C58 | H63 | 1.086403 |
| C60 | H64 | 1.086458 |
| C60 | C62 | 1.391459 |
| C62 | H65 | 1.086366 |
| Ni66 | C69 | 2.027459 |
| Ni66 | C82 | 1.998285 |
| C67 | H73 | 1.085496 |
| C67 | C68 | 1.365380 |
| C67 | C82 | 1.423034 |
| C68 | O74 | 1.416172 |
| C68 | C71 | 1.417374 |
| C69 | C82 | 1.444311 |
| C69 | H70 | 1.092212 |
| C69 | N84 | 1.383089 |
| C71 | H72 | 1.090225 |
| C71 | N84 | 1.307413 |
| O74 | S75 | 1.648561 |
| S75 | O77 | 1.455044 |
| S75 | C78 | 1.901522 |
| S75 | O76 | 1.452524 |
| C78 | F80 | 1.333740 |
| C78 | F79 | 1.335002 |
| C78 | F81 | 1.334935 |
| C82 | H83 | 1.089572 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5975.93823826947300 | Eh |
| Nuclear Repulsion | 9937.19036400808000 | Eh |
| Electronic Energy | -15913.12860227755300 | Eh |
| One Electron Energy | -28049.81329529306822 | Eh |
| Two Electron Energy | 12136.68469301551522 | Eh |
| Potential Energy | -11934.46663957342025 | Eh |
| Kinetic Energy | 5958.52840130394634 | Eh |
| Virial Ratio | 2.00292183502251 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.384267053 | -14.509958889 | 1.874308163 |
| y | -36.173803530 | 34.030942123 | -2.142861407 |
| z | -8.513608072 | 9.691811632 | 1.178203559 |
| μ [Debye] | 7.831481233 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5975.93823827 | Eh |
| Dispersion correction | -0.0611692 | Eh |
| Final Single Point Energy | -5976.06128257 | Eh |
| Nuclear Repulsion | 9937.19036401 | Eh |
| Zero point vibrational energy | 0.62160227 | Eh |
| Total enthalpy | -5975.39189459 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0792788 | Eh |
| Rotational entropy | 0.01866724 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.11983186 | Eh |
| Final Gibbs free energy | -5975.51172645 | Eh |
Report data
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