GENERAL INFO
| Title: | /Orca 3a |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194894 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C20H35N2OPRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | N3 | 2.290181 |
| Ru1 | P2 | 2.280879 |
| Ru1 | N6 | 2.118314 |
| Ru1 | C58 | 1.828524 |
| Ru1 | H60 | 1.568234 |
| P2 | C31 | 1.894506 |
| P2 | C18 | 1.885950 |
| P2 | C7 | 1.760795 |
| N3 | C45 | 1.505383 |
| N3 | C15 | 1.481006 |
| N3 | H44 | 1.014730 |
| O4 | C58 | 1.169089 |
| C5 | C12 | 1.406862 |
| C5 | C10 | 1.365801 |
| C5 | H59 | 1.084018 |
| N6 | C9 | 1.386216 |
| N6 | C14 | 1.340951 |
| C7 | C9 | 1.387312 |
| C7 | H8 | 1.083635 |
| C9 | C10 | 1.427914 |
| C10 | H11 | 1.082437 |
| C12 | C14 | 1.377478 |
| C12 | H13 | 1.080749 |
| C14 | C15 | 1.499192 |
| C15 | H17 | 1.092472 |
| C15 | H16 | 1.091658 |
| C18 | C23 | 1.528110 |
| C18 | C19 | 1.525960 |
| C18 | C27 | 1.524349 |
| C19 | H21 | 1.093027 |
| C19 | H20 | 1.089902 |
| C19 | H22 | 1.088425 |
| C23 | H25 | 1.092613 |
| C23 | H26 | 1.091279 |
| C23 | H24 | 1.089445 |
| C27 | H29 | 1.093164 |
| C27 | H30 | 1.091093 |
| C27 | H28 | 1.089304 |
| C31 | C32 | 1.530812 |
| C31 | C36 | 1.525154 |
| C31 | C40 | 1.522676 |
| C32 | H33 | 1.095242 |
| C32 | H34 | 1.092840 |
| C32 | H35 | 1.092036 |
| C36 | H38 | 1.093313 |
| C36 | H37 | 1.090075 |
| C36 | H39 | 1.087840 |
| C40 | H42 | 1.093215 |
| C40 | H43 | 1.090608 |
| C40 | H41 | 1.089549 |
| C45 | C46 | 1.525010 |
| C45 | C50 | 1.520843 |
| C45 | C54 | 1.518130 |
| C46 | H47 | 1.091064 |
| C46 | H48 | 1.089516 |
| C46 | H49 | 1.088869 |
| C50 | H53 | 1.091619 |
| C50 | H51 | 1.089906 |
| C50 | H52 | 1.089531 |
| C54 | H57 | 1.091489 |
| C54 | H55 | 1.090386 |
| C54 | H56 | 1.089527 |
Solvation input
| CPCM Dielectric | -0.01878579Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| P | 2.1200 |
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1404.17209278 | Eh |
| Nuclear Repulsion | 2959.92142901 | Eh |
| Electronic Energy | -4364.09352179 | Eh |
| One Electron Energy | -7840.69556323 | Eh |
| Two Electron Energy | 3476.60204145 | Eh |
| Potential Energy | -2743.89497706 | Eh |
| Kinetic Energy | 1339.72288428 | Eh |
| Virial Ratio | 2.04810637 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.08690 | 37.22942 | -0.85748 |
| y | 41.18932 | -42.87202 | -1.68269 |
| z | 14.96086 | -15.43575 | -0.47489 |
| μ [Debye] | 4.94982 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1404.17209278 | Eh |
| CPCM Dielectric | -0.01878579 | Eh |
| Nuclear Repulsion | 2959.92142901 | Eh |
Report data
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