GENERAL INFO
| Title: | C43 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200508 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C33H34Cl2N2P2Ru |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | Cl2 | 2.486403 |
| Ru1 | Cl3 | 2.474677 |
| Ru1 | N5 | 2.266513 |
| Ru1 | P4 | 2.261817 |
| Ru1 | N33 | 2.260951 |
| Ru1 | P30 | 2.251987 |
| P4 | C58 | 1.855329 |
| P4 | C19 | 1.846575 |
| P4 | C8 | 1.833320 |
| N5 | C31 | 1.431942 |
| N5 | H6 | 1.025610 |
| N5 | H7 | 1.021096 |
| C8 | C17 | 1.404750 |
| C8 | C9 | 1.400405 |
| C9 | C11 | 1.395535 |
| C9 | H10 | 1.092893 |
| C11 | C13 | 1.394317 |
| C11 | H12 | 1.092846 |
| C13 | C15 | 1.396333 |
| C13 | H14 | 1.092678 |
| C15 | C17 | 1.393569 |
| C15 | H16 | 1.092998 |
| C17 | H18 | 1.096174 |
| C19 | C20 | 1.403350 |
| C19 | C28 | 1.401712 |
| C20 | C22 | 1.394788 |
| C20 | H21 | 1.093777 |
| C22 | C24 | 1.394956 |
| C22 | H23 | 1.093075 |
| C24 | C26 | 1.394616 |
| C24 | H25 | 1.092972 |
| C26 | C28 | 1.394858 |
| C26 | H27 | 1.093381 |
| C28 | H29 | 1.091496 |
| P30 | C63 | 1.852010 |
| P30 | C36 | 1.847854 |
| P30 | C47 | 1.835704 |
| C31 | C32 | 1.402990 |
| C31 | C67 | 1.392826 |
| C32 | N33 | 1.426814 |
| C32 | C69 | 1.393148 |
| N33 | H35 | 1.027019 |
| N33 | H34 | 1.020286 |
| C36 | C37 | 1.406009 |
| C36 | C45 | 1.401012 |
| C37 | C39 | 1.393414 |
| C37 | H38 | 1.096935 |
| C39 | C41 | 1.396282 |
| C39 | H40 | 1.093274 |
| C41 | C43 | 1.393530 |
| C41 | H42 | 1.092769 |
| C43 | C45 | 1.396511 |
| C43 | H44 | 1.092991 |
| C45 | H46 | 1.092726 |
| C47 | C48 | 1.405686 |
| C47 | C56 | 1.401149 |
| C48 | C50 | 1.392325 |
| C48 | H49 | 1.092637 |
| C50 | C52 | 1.396643 |
| C50 | H51 | 1.092952 |
| C52 | C54 | 1.393385 |
| C52 | H53 | 1.092840 |
| C54 | C56 | 1.396342 |
| C54 | H55 | 1.092849 |
| C56 | H57 | 1.092710 |
| C58 | C60 | 1.520718 |
| C58 | H59 | 1.102409 |
| C58 | H66 | 1.102305 |
| C60 | C63 | 1.531201 |
| C60 | H61 | 1.102095 |
| C60 | H62 | 1.098954 |
| C63 | H64 | 1.102035 |
| C63 | H65 | 1.099905 |
| C67 | C68 | 1.396153 |
| C67 | H71 | 1.093264 |
| C68 | C70 | 1.393464 |
| C68 | H72 | 1.092232 |
| C69 | C70 | 1.395956 |
| C69 | H73 | 1.093574 |
| C70 | H74 | 1.092293 |
Solvation input
| CPCM Dielectric | -0.03667928Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| Cl | 2.3800 |
| P | 2.1200 |
| N | 1.8900 |
| H | 1.2000 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3085.65724273 | Eh |
| Nuclear Repulsion | 6176.49076664 | Eh |
| Electronic Energy | -9262.14800937 | Eh |
| One Electron Energy | -16573.24306072 | Eh |
| Two Electron Energy | 7311.09505135 | Eh |
| Potential Energy | -6102.70632723 | Eh |
| Kinetic Energy | 3017.04908450 | Eh |
| Virial Ratio | 2.02274015 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.92846 | -34.73868 | 0.18978 |
| y | 24.27964 | -23.97584 | 0.30379 |
| z | 25.84209 | -25.43580 | 0.40630 |
| μ [Debye] | 1.37677 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3085.65724273 | Eh |
| CPCM Dielectric | -0.03667928 | Eh |
| Nuclear Repulsion | 6176.49076664 | Eh |
Report data
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