GENERAL INFO
| Title: | /Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_A1_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494309 |
| 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 | 1.426418 |
| C1 | H6 | 1.081827 |
| C1 | C2 | 1.425628 |
| C1 | Fe19 | 2.056800 |
| C2 | C3 | 1.439112 |
| C2 | H7 | 1.082637 |
| C2 | Fe19 | 2.033701 |
| C3 | P20 | 1.820758 |
| C3 | C4 | 1.436369 |
| C3 | Fe19 | 2.035223 |
| C4 | C5 | 1.426407 |
| C4 | H8 | 1.081103 |
| C4 | Fe19 | 2.044405 |
| C5 | H9 | 1.082182 |
| C5 | Fe19 | 2.057707 |
| C10 | H13 | 1.082019 |
| C10 | C11 | 1.426950 |
| C10 | C12 | 1.426484 |
| C10 | Fe19 | 2.057480 |
| C11 | C14 | 1.425971 |
| C11 | Fe19 | 2.055190 |
| C11 | H15 | 1.081936 |
| C12 | C16 | 1.435093 |
| C12 | Fe19 | 2.050980 |
| C12 | H17 | 1.081714 |
| C14 | H18 | 1.082416 |
| C14 | C16 | 1.438059 |
| C14 | Fe19 | 2.036814 |
| C16 | P21 | 1.822095 |
| C16 | Fe19 | 2.039519 |
| P20 | C22 | 1.836802 |
| P20 | C33 | 1.839995 |
| P20 | Ni66 | 2.151936 |
| P21 | C55 | 1.840639 |
| P21 | C44 | 1.842109 |
| P21 | Ni66 | 2.185701 |
| C22 | C24 | 1.396511 |
| C22 | C23 | 1.398769 |
| C23 | H26 | 1.087305 |
| C23 | C25 | 1.390092 |
| C24 | C27 | 1.391928 |
| C24 | H28 | 1.089088 |
| C25 | H30 | 1.086354 |
| C25 | C29 | 1.393675 |
| C27 | C29 | 1.391131 |
| C27 | H31 | 1.086115 |
| C29 | H32 | 1.086372 |
| C33 | C34 | 1.399715 |
| C33 | C35 | 1.397463 |
| C34 | C36 | 1.389525 |
| C34 | H37 | 1.085673 |
| C35 | C38 | 1.392336 |
| C35 | H39 | 1.086435 |
| C36 | C40 | 1.393307 |
| C36 | H41 | 1.086109 |
| C38 | H42 | 1.086389 |
| C38 | C40 | 1.391272 |
| C40 | H43 | 1.086207 |
| C44 | C45 | 1.399533 |
| C44 | C46 | 1.398708 |
| C45 | H48 | 1.087790 |
| C45 | C47 | 1.390979 |
| C46 | H50 | 1.086891 |
| C46 | C49 | 1.391545 |
| C47 | C51 | 1.392118 |
| C47 | H52 | 1.086388 |
| C49 | C51 | 1.392198 |
| C49 | H53 | 1.086434 |
| C51 | H54 | 1.086414 |
| C55 | C57 | 1.397417 |
| C55 | C56 | 1.397598 |
| C56 | C58 | 1.390544 |
| C56 | H59 | 1.086870 |
| C57 | H61 | 1.088352 |
| C57 | C60 | 1.391821 |
| C58 | C62 | 1.393482 |
| C58 | H63 | 1.086352 |
| C60 | H64 | 1.086236 |
| C60 | C62 | 1.391203 |
| C62 | H65 | 1.086395 |
| Ni66 | C72 | 1.948585 |
| Ni66 | N84 | 1.931744 |
| C67 | C68 | 1.419271 |
| C67 | C69 | 1.369130 |
| C67 | H75 | 1.084680 |
| C68 | C70 | 1.366768 |
| C68 | H71 | 1.086273 |
| C69 | H73 | 1.089089 |
| C69 | N84 | 1.366150 |
| C70 | H74 | 1.085917 |
| C70 | C72 | 1.430715 |
| C72 | N84 | 1.368614 |
| C72 | O76 | 1.472755 |
| O76 | S77 | 1.634515 |
| S77 | O79 | 1.457952 |
| S77 | O78 | 1.457367 |
| S77 | C80 | 1.903437 |
| C80 | F82 | 1.336892 |
| C80 | F83 | 1.337789 |
| C80 | F81 | 1.333196 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5976.05684995143201 | Eh |
| Nuclear Repulsion | 10399.44439433468870 | Eh |
| Electronic Energy | -16375.50124428612071 | Eh |
| One Electron Energy | -28975.83534469921506 | Eh |
| Two Electron Energy | 12600.33410041309435 | Eh |
| Potential Energy | -11935.46351785566003 | Eh |
| Kinetic Energy | 5959.40666790422802 | Eh |
| Virial Ratio | 2.00279393284853 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.155491901 | -24.153351044 | 3.002140857 |
| y | 5.558713789 | -6.184394971 | -0.625681182 |
| z | -6.138393827 | 5.304604589 | -0.833789237 |
| μ [Debye] | 8.077772921 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5976.05684995 | Eh |
| Dispersion correction | -0.06195689 | Eh |
| Final Single Point Energy | -5976.0720661 | Eh |
| Nuclear Repulsion | 10399.44439433 | Eh |
| Zero point vibrational energy | 0.62123769 | Eh |
| Total enthalpy | -5975.40274316 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0802213 | Eh |
| Rotational entropy | 0.01850369 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.12061081 | Eh |
| Final Gibbs free energy | -5975.52335398 | Eh |
Report data
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