GENERAL INFO
| Title: | C63 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200488 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C30H50N4O2P2Ru2 |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P47 | 2.306387 |
| Ru1 | N11 | 2.259473 |
| Ru1 | N48 | 2.246512 |
| Ru1 | N3 | 2.196592 |
| Ru1 | C21 | 1.814727 |
| Ru1 | H10 | 1.596642 |
| P2 | Ru46 | 2.289219 |
| P2 | C9 | 1.870898 |
| P2 | C41 | 1.866755 |
| P2 | C7 | 1.844472 |
| N3 | Ru46 | 2.274083 |
| N3 | C4 | 1.463782 |
| N3 | C5 | 1.451490 |
| C4 | C7 | 1.512189 |
| C4 | H43 | 1.111665 |
| C4 | H45 | 1.111311 |
| C5 | C14 | 1.493949 |
| C5 | H42 | 1.114101 |
| C5 | H44 | 1.111873 |
| H6 | C7 | 1.100875 |
| C7 | H8 | 1.100419 |
| C9 | C27 | 1.521160 |
| C9 | C23 | 1.520099 |
| C9 | H31 | 1.105230 |
| N11 | C14 | 1.347848 |
| N11 | C13 | 1.342620 |
| C12 | C15 | 1.394527 |
| C12 | C13 | 1.388156 |
| C12 | H17 | 1.091094 |
| C13 | H20 | 1.092105 |
| C14 | C18 | 1.399897 |
| C15 | C18 | 1.388081 |
| C15 | H16 | 1.092654 |
| C18 | H19 | 1.092424 |
| C21 | O22 | 1.178782 |
| C23 | H25 | 1.101584 |
| C23 | H26 | 1.101187 |
| C23 | H24 | 1.098799 |
| C27 | H29 | 1.101165 |
| C27 | H30 | 1.100646 |
| C27 | H28 | 1.098619 |
| H32 | C41 | 1.104526 |
| C33 | C41 | 1.520025 |
| C33 | H35 | 1.101906 |
| C33 | H34 | 1.100959 |
| C33 | H36 | 1.099643 |
| C37 | C41 | 1.519522 |
| C37 | H38 | 1.101675 |
| C37 | H39 | 1.100978 |
| C37 | H40 | 1.100379 |
| Ru46 | N48 | 2.242648 |
| Ru46 | N56 | 2.167737 |
| Ru46 | C66 | 1.814721 |
| Ru46 | H55 | 1.643840 |
| P47 | C86 | 1.873355 |
| P47 | C54 | 1.872015 |
| P47 | C52 | 1.852832 |
| N48 | C49 | 1.458915 |
| N48 | C50 | 1.450770 |
| C49 | C52 | 1.527237 |
| C49 | H90 | 1.112530 |
| C49 | H88 | 1.098137 |
| C50 | C59 | 1.494824 |
| C50 | H87 | 1.115118 |
| C50 | H89 | 1.114246 |
| H51 | C52 | 1.102452 |
| C52 | H53 | 1.102688 |
| C54 | C72 | 1.524047 |
| C54 | C68 | 1.519830 |
| C54 | H76 | 1.106160 |
| N56 | C59 | 1.347249 |
| N56 | C58 | 1.345396 |
| C57 | C60 | 1.395466 |
| C57 | C58 | 1.386968 |
| C57 | H62 | 1.090945 |
| C58 | H65 | 1.092439 |
| C59 | C63 | 1.399170 |
| C60 | C63 | 1.388132 |
| C60 | H61 | 1.092608 |
| C63 | H64 | 1.092478 |
| C66 | O67 | 1.176868 |
| C68 | H70 | 1.101530 |
| C68 | H69 | 1.101289 |
| C68 | H71 | 1.101156 |
| C72 | H74 | 1.101537 |
| C72 | H73 | 1.099459 |
| C72 | H75 | 1.096943 |
| H77 | C86 | 1.105910 |
| C78 | C86 | 1.523232 |
| C78 | H79 | 1.103210 |
| C78 | H80 | 1.100792 |
| C78 | H81 | 1.097500 |
| C82 | C86 | 1.520844 |
| C82 | H84 | 1.101681 |
| C82 | H83 | 1.101142 |
| C82 | H85 | 1.096534 |
Solvation input
| CPCM Dielectric | -0.02661478Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| P | 2.1200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
| O | 2.2940 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2415.33822116 | Eh |
| Nuclear Repulsion | 6705.66512367 | Eh |
| Electronic Energy | -9121.00334483 | Eh |
| One Electron Energy | -16736.04245371 | Eh |
| Two Electron Energy | 7615.03910888 | Eh |
| Potential Energy | -4701.80690133 | Eh |
| Kinetic Energy | 2286.46868017 | Eh |
| Virial Ratio | 2.05636182 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 50.08813 | -47.34561 | 2.74252 |
| y | -44.35784 | 46.32747 | 1.96963 |
| z | -27.86557 | 27.11245 | -0.75312 |
| μ [Debye] | 8.79331 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2415.33822116 | Eh |
| Final Single Point Energy | -2415.33822116 | |
| CPCM Dielectric | -0.02661478 | Eh |
| Nuclear Repulsion | 6705.66512367 | Eh |
Report data
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