GENERAL INFO
| Title: | IntC_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337449 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C40H38FeN2P2Ru |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | H84 | 1.617605 |
| Ru1 | N75 | 2.169039 |
| Ru1 | H2 | 1.684789 |
| Ru1 | P7 | 2.339094 |
| Ru1 | P8 | 2.242416 |
| C3 | H82 | 1.103447 |
| C3 | H4 | 1.103885 |
| C3 | C76 | 1.498461 |
| C3 | N5 | 1.457744 |
| N5 | H6 | 1.020772 |
| N5 | H83 | 1.018406 |
| P7 | C39 | 1.850394 |
| P7 | C16 | 1.830751 |
| P7 | C28 | 1.860675 |
| P8 | C15 | 1.839547 |
| P8 | C50 | 1.851183 |
| P8 | C61 | 1.855601 |
| Fe9 | C15 | 2.018395 |
| Fe9 | C11 | 2.031906 |
| Fe9 | C14 | 2.036380 |
| Fe9 | C19 | 2.016160 |
| Fe9 | C18 | 2.032421 |
| Fe9 | C16 | 2.014481 |
| Fe9 | C12 | 2.017026 |
| Fe9 | C17 | 2.017636 |
| Fe9 | C10 | 2.037220 |
| Fe9 | C13 | 2.033371 |
| C10 | H20 | 1.090152 |
| C10 | C13 | 1.426426 |
| C10 | C12 | 1.426197 |
| C11 | C15 | 1.437694 |
| C11 | H21 | 1.089366 |
| C11 | C14 | 1.426944 |
| C12 | C16 | 1.437707 |
| C12 | H22 | 1.090266 |
| C13 | H23 | 1.090281 |
| C13 | C17 | 1.427452 |
| C14 | H24 | 1.090200 |
| C14 | C18 | 1.425290 |
| C15 | C19 | 1.437157 |
| C16 | C17 | 1.438889 |
| C17 | H25 | 1.089951 |
| C18 | C19 | 1.425203 |
| C18 | H26 | 1.089977 |
| C19 | H27 | 1.090147 |
| C28 | C29 | 1.404289 |
| C28 | C30 | 1.399210 |
| C29 | H34 | 1.094712 |
| C29 | C31 | 1.393809 |
| C30 | C32 | 1.396139 |
| C30 | H35 | 1.094568 |
| C31 | H36 | 1.093145 |
| C31 | C33 | 1.396237 |
| C32 | H37 | 1.093079 |
| C32 | C33 | 1.393906 |
| C33 | H38 | 1.093012 |
| C39 | C40 | 1.404810 |
| C39 | C41 | 1.401495 |
| C40 | C42 | 1.392844 |
| C40 | H45 | 1.095254 |
| C41 | C43 | 1.396618 |
| C41 | H46 | 1.094749 |
| C42 | C44 | 1.396535 |
| C42 | H47 | 1.093602 |
| C43 | C44 | 1.394859 |
| C43 | H48 | 1.093322 |
| C44 | H49 | 1.092843 |
| C50 | C52 | 1.404108 |
| C50 | C51 | 1.402716 |
| C51 | H56 | 1.094091 |
| C51 | C53 | 1.394860 |
| C52 | H57 | 1.093902 |
| C52 | C54 | 1.394709 |
| C53 | C55 | 1.394975 |
| C53 | H58 | 1.093123 |
| C54 | C55 | 1.395351 |
| C54 | H59 | 1.093311 |
| C55 | H60 | 1.092750 |
| C61 | C63 | 1.403770 |
| C61 | C62 | 1.398652 |
| C62 | C64 | 1.396489 |
| C62 | H67 | 1.093962 |
| C63 | C65 | 1.393145 |
| C63 | H68 | 1.095031 |
| C64 | C66 | 1.393800 |
| C64 | H69 | 1.093162 |
| C65 | H70 | 1.093169 |
| C65 | C66 | 1.396779 |
| C66 | H71 | 1.093076 |
| C72 | C73 | 1.393573 |
| C72 | H78 | 1.092110 |
| C72 | C77 | 1.391000 |
| C73 | H79 | 1.091157 |
| C73 | C74 | 1.388416 |
| C74 | H80 | 1.092163 |
| C74 | N75 | 1.345770 |
| N75 | C76 | 1.352210 |
| C76 | C77 | 1.394921 |
| C77 | H81 | 1.092273 |
Solvation input
| CPCM Dielectric | -0.04530881Eh |
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 | -3697.97018440 | Eh |
| Nuclear Repulsion | 7644.54500106 | Eh |
| Electronic Energy | -11342.51518546 | Eh |
| One Electron Energy | -20342.16787877 | Eh |
| Two Electron Energy | 8999.65269331 | Eh |
| Potential Energy | -7325.94369864 | Eh |
| Kinetic Energy | 3627.97351424 | Eh |
| Virial Ratio | 2.01929360 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 68.65316 | -68.78005 | -0.12689 |
| y | -27.19127 | 25.16449 | -2.02678 |
| z | 3.10714 | -5.71102 | -2.60388 |
| μ [Debye] | 8.39337 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3697.9701844 | Eh |
| Final Single Point Energy | -3697.9701844 | |
| CPCM Dielectric | -0.04530881 | Eh |
| Nuclear Repulsion | 7644.54500106 | Eh |
Report data
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