GENERAL INFO
| Title: | C23 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200528 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C19H35ClN3OPRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C8 | 1.406720 |
| C1 | C7 | 1.386096 |
| C1 | H12 | 1.091055 |
| Ru2 | P15 | 2.257792 |
| Ru2 | N9 | 2.128762 |
| Ru2 | C17 | 1.829087 |
| Ru2 | H16 | 1.588676 |
| C3 | C5 | 1.497806 |
| C3 | N4 | 1.481718 |
| C3 | H61 | 1.103685 |
| C3 | H60 | 1.102721 |
| N4 | C46 | 1.484515 |
| N4 | C53 | 1.484511 |
| C5 | C6 | 1.389339 |
| C5 | N9 | 1.346511 |
| C6 | C7 | 1.399935 |
| C6 | H10 | 1.090660 |
| C7 | H11 | 1.092409 |
| C8 | N13 | 1.368055 |
| C8 | N9 | 1.348769 |
| N13 | P15 | 1.756480 |
| N13 | H14 | 1.017053 |
| P15 | C33 | 1.904909 |
| P15 | C20 | 1.899499 |
| C17 | O18 | 1.171353 |
| C20 | C29 | 1.529153 |
| C20 | C25 | 1.528253 |
| C20 | C21 | 1.528064 |
| C21 | H23 | 1.101391 |
| C21 | H24 | 1.100485 |
| C21 | H22 | 1.098113 |
| C25 | H26 | 1.101652 |
| C25 | H27 | 1.100045 |
| C25 | H28 | 1.097971 |
| C29 | H31 | 1.101308 |
| C29 | H30 | 1.099820 |
| C29 | H32 | 1.095128 |
| C33 | C34 | 1.529988 |
| C33 | C38 | 1.529362 |
| C33 | C42 | 1.524970 |
| C34 | H35 | 1.101701 |
| C34 | H37 | 1.099893 |
| C34 | H36 | 1.099565 |
| C38 | H39 | 1.101858 |
| C38 | H41 | 1.100052 |
| C38 | H40 | 1.099541 |
| C42 | H45 | 1.102358 |
| C42 | H43 | 1.100498 |
| C42 | H44 | 1.097937 |
| C46 | C49 | 1.506397 |
| C46 | H48 | 1.107355 |
| C46 | H47 | 1.101269 |
| C49 | H50 | 1.099886 |
| C49 | H51 | 1.099084 |
| C49 | H52 | 1.098435 |
| C53 | C56 | 1.512829 |
| C53 | H55 | 1.099831 |
| C53 | H54 | 1.098871 |
| C56 | H58 | 1.099997 |
| C56 | H57 | 1.099666 |
| C56 | H59 | 1.098613 |
Solvation input
| CPCM Dielectric | -0.03097572Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 1.8500 |
| Ru | 2.0700 |
| N | 1.8900 |
| H | 1.2000 |
| P | 2.1200 |
| O | 2.2940 |
| Cl | 2.3800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1881.11331379 | Eh |
| Nuclear Repulsion | 3428.07639963 | Eh |
| Electronic Energy | -5309.18971342 | Eh |
| One Electron Energy | -9435.32849597 | Eh |
| Two Electron Energy | 4126.13878256 | Eh |
| Potential Energy | -3696.22812818 | Eh |
| Kinetic Energy | 1815.11481439 | Eh |
| Virial Ratio | 2.03636051 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.29841 | 34.61798 | -0.68044 |
| y | 35.77344 | -32.68275 | 3.09069 |
| z | -16.10131 | 12.96138 | -3.13993 |
| μ [Debye] | 11.33154 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1881.11331379 | Eh |
| CPCM Dielectric | -0.03097572 | Eh |
| Nuclear Repulsion | 3428.07639963 | Eh |
Report data
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