GENERAL INFO
| Title: | IntA_2_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337451 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C40H36FeN2P2Ru |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | H2 | 1.660000 |
| Ru1 | N75 | 2.169066 |
| Ru1 | N5 | 2.178904 |
| Ru1 | P7 | 2.190783 |
| Ru1 | P8 | 2.277745 |
| C3 | H82 | 1.109567 |
| C3 | N5 | 1.437700 |
| C3 | C76 | 1.503447 |
| C3 | H4 | 1.116144 |
| N5 | H6 | 1.024656 |
| P7 | C28 | 1.850329 |
| P7 | C39 | 1.842402 |
| P7 | C16 | 1.823335 |
| P8 | C15 | 1.838478 |
| P8 | C61 | 1.858222 |
| P8 | C50 | 1.850947 |
| Fe9 | C18 | 2.030702 |
| Fe9 | C10 | 2.035147 |
| Fe9 | C13 | 2.035573 |
| Fe9 | C16 | 2.000411 |
| Fe9 | C12 | 2.014750 |
| Fe9 | C17 | 2.014952 |
| Fe9 | C15 | 2.010079 |
| Fe9 | C11 | 2.024325 |
| Fe9 | C14 | 2.035168 |
| Fe9 | C19 | 2.009534 |
| C10 | H20 | 1.090314 |
| C10 | C13 | 1.427421 |
| C10 | C12 | 1.425929 |
| C11 | C15 | 1.436005 |
| C11 | H21 | 1.089241 |
| C11 | C14 | 1.427070 |
| C12 | C16 | 1.439517 |
| C12 | H22 | 1.098984 |
| C13 | H23 | 1.090343 |
| C13 | C17 | 1.426777 |
| C14 | C18 | 1.425691 |
| C14 | H24 | 1.090019 |
| C15 | C19 | 1.440049 |
| C16 | C17 | 1.440469 |
| C17 | H25 | 1.089962 |
| C18 | C19 | 1.426487 |
| C18 | H26 | 1.089988 |
| C19 | H27 | 1.090800 |
| C28 | C29 | 1.403419 |
| C28 | C30 | 1.397723 |
| C29 | H34 | 1.094618 |
| C29 | C31 | 1.394264 |
| C30 | H35 | 1.092822 |
| C30 | C32 | 1.395091 |
| C31 | C33 | 1.396350 |
| C31 | H36 | 1.092993 |
| C32 | C33 | 1.394392 |
| C32 | H37 | 1.093548 |
| C33 | H38 | 1.092914 |
| C39 | C40 | 1.403095 |
| C39 | C41 | 1.400753 |
| C40 | H45 | 1.095379 |
| C40 | C42 | 1.392528 |
| C41 | C43 | 1.396478 |
| C41 | H46 | 1.093972 |
| C42 | C44 | 1.396809 |
| C42 | H47 | 1.093210 |
| C43 | H48 | 1.093024 |
| C43 | C44 | 1.394166 |
| C44 | H49 | 1.092856 |
| C50 | C52 | 1.406455 |
| C50 | C51 | 1.403391 |
| C51 | C53 | 1.395822 |
| C51 | H56 | 1.092988 |
| C52 | H57 | 1.093017 |
| C52 | C54 | 1.393303 |
| C53 | H58 | 1.093076 |
| C53 | C55 | 1.393732 |
| C54 | H59 | 1.093252 |
| C54 | C55 | 1.396090 |
| C55 | H60 | 1.092878 |
| C61 | C63 | 1.403412 |
| C61 | C62 | 1.399362 |
| C62 | C64 | 1.395551 |
| C62 | H67 | 1.094881 |
| C63 | C65 | 1.393894 |
| C63 | H68 | 1.094054 |
| C64 | H69 | 1.093076 |
| C64 | C66 | 1.394299 |
| C65 | H70 | 1.093034 |
| C65 | C66 | 1.395999 |
| C66 | H71 | 1.092952 |
| C72 | C73 | 1.395168 |
| C72 | C77 | 1.389787 |
| C72 | H78 | 1.092778 |
| C73 | C74 | 1.387534 |
| C73 | H79 | 1.091012 |
| C74 | H80 | 1.092784 |
| C74 | N75 | 1.345041 |
| N75 | C76 | 1.353049 |
| C76 | C77 | 1.397708 |
| C77 | H81 | 1.092661 |
Solvation input
| CPCM Dielectric | -0.02885795Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| H | 1.2000 |
| C | 1.8500 |
| N | 1.8900 |
| P | 2.1200 |
| Fe | 1.9400 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3696.74398805 | Eh |
| Nuclear Repulsion | 7620.60764417 | Eh |
| Electronic Energy | -11317.35163222 | Eh |
| One Electron Energy | -20293.25075699 | Eh |
| Two Electron Energy | 8975.89912477 | Eh |
| Potential Energy | -7323.59532093 | Eh |
| Kinetic Energy | 3626.85133287 | Eh |
| Virial Ratio | 2.01927089 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 70.13649 | -70.75167 | -0.61518 |
| y | -23.59192 | 22.53724 | -1.05468 |
| z | 25.72635 | -25.54514 | 0.18120 |
| μ [Debye] | 3.13748 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3696.74398805 | Eh |
| Final Single Point Energy | -3696.74398805 | |
| CPCM Dielectric | -0.02885795 | Eh |
| Nuclear Repulsion | 7620.60764417 | Eh |
Report data
This HTML file
