GENERAL INFO
| Title: | C13 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200538 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C28H32Cl2N2P2Ru |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | Cl2 | 2.480975 |
| Ru1 | Cl3 | 2.479796 |
| Ru1 | P4 | 2.258928 |
| Ru1 | P36 | 2.254527 |
| Ru1 | N11 | 2.221606 |
| Ru1 | N43 | 2.217943 |
| P4 | C5 | 1.855159 |
| P4 | C25 | 1.843128 |
| P4 | C14 | 1.836605 |
| C5 | C8 | 1.513958 |
| C5 | H6 | 1.101790 |
| C5 | H7 | 1.099985 |
| C8 | N11 | 1.470178 |
| C8 | H9 | 1.103059 |
| C8 | H10 | 1.101686 |
| N11 | H13 | 1.023388 |
| N11 | H12 | 1.020399 |
| C14 | C23 | 1.404074 |
| C14 | C15 | 1.402870 |
| C15 | C17 | 1.394842 |
| C15 | H16 | 1.091706 |
| C17 | C19 | 1.395108 |
| C17 | H18 | 1.093097 |
| C19 | C21 | 1.395143 |
| C19 | H20 | 1.092916 |
| C21 | C23 | 1.393669 |
| C21 | H22 | 1.093024 |
| C23 | H24 | 1.094511 |
| C25 | C26 | 1.404523 |
| C25 | C34 | 1.399196 |
| C26 | C28 | 1.392505 |
| C26 | H27 | 1.094996 |
| C28 | C30 | 1.397084 |
| C28 | H29 | 1.093014 |
| C30 | C32 | 1.393269 |
| C30 | H31 | 1.093038 |
| C32 | C34 | 1.397181 |
| C32 | H33 | 1.093247 |
| C34 | H35 | 1.092003 |
| P36 | C37 | 1.863561 |
| P36 | C46 | 1.841862 |
| P36 | C57 | 1.834681 |
| C37 | C40 | 1.513862 |
| C37 | H39 | 1.103229 |
| C37 | H38 | 1.100727 |
| C40 | N43 | 1.470184 |
| C40 | H42 | 1.103315 |
| C40 | H41 | 1.099873 |
| N43 | H44 | 1.023606 |
| N43 | H45 | 1.020559 |
| C46 | C55 | 1.404903 |
| C46 | C47 | 1.398468 |
| C47 | C49 | 1.397376 |
| C47 | H48 | 1.092229 |
| C49 | C51 | 1.393254 |
| C49 | H50 | 1.093261 |
| C51 | C53 | 1.397163 |
| C51 | H52 | 1.093024 |
| C53 | C55 | 1.392450 |
| C53 | H54 | 1.093043 |
| C55 | H56 | 1.095094 |
| C57 | C58 | 1.403523 |
| C57 | C66 | 1.401538 |
| C58 | C60 | 1.393618 |
| C58 | H59 | 1.095022 |
| C60 | C62 | 1.395621 |
| C60 | H61 | 1.093131 |
| C62 | C64 | 1.395207 |
| C62 | H63 | 1.092921 |
| C64 | C66 | 1.394957 |
| C64 | H65 | 1.092990 |
| C66 | H67 | 1.092347 |
Solvation input
| CPCM Dielectric | -0.03820492Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| Cl | 2.3800 |
| P | 2.1200 |
| C | 1.8500 |
| H | 1.2000 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2893.91573754 | Eh |
| Nuclear Repulsion | 5287.15422704 | Eh |
| Electronic Energy | -8181.06996458 | Eh |
| One Electron Energy | -14541.20271174 | Eh |
| Two Electron Energy | 6360.13274715 | Eh |
| Potential Energy | -5719.83853387 | Eh |
| Kinetic Energy | 2825.92279633 | Eh |
| Virial Ratio | 2.02406044 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.39898 | 14.37794 | -0.02104 |
| y | 34.88555 | -34.89988 | -0.01433 |
| z | 115.34854 | -115.57096 | -0.22243 |
| μ [Debye] | 0.56905 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2893.91573754 | Eh |
| CPCM Dielectric | -0.03820492 | Eh |
| Nuclear Repulsion | 5287.15422704 | Eh |
Report data
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