GENERAL INFO
| Title: | /Orca 3b |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194893 |
| 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 | P2 | 2.268521 |
| Ru1 | N6 | 2.137326 |
| Ru1 | N3 | 2.060903 |
| Ru1 | C57 | 1.823067 |
| Ru1 | H59 | 1.587783 |
| P2 | C18 | 1.896506 |
| P2 | C31 | 1.891411 |
| P2 | C7 | 1.852557 |
| N3 | C44 | 1.482275 |
| N3 | C15 | 1.449609 |
| O4 | C57 | 1.170417 |
| C5 | C10 | 1.388946 |
| C5 | C12 | 1.380931 |
| C5 | H58 | 1.082419 |
| N6 | C9 | 1.350278 |
| N6 | C14 | 1.339439 |
| C7 | C9 | 1.491850 |
| C7 | H60 | 1.094758 |
| C7 | H8 | 1.091580 |
| C9 | C10 | 1.382522 |
| C10 | H11 | 1.081592 |
| C12 | C14 | 1.388793 |
| C12 | H13 | 1.081932 |
| C14 | C15 | 1.484745 |
| C15 | H16 | 1.103068 |
| C15 | H17 | 1.099301 |
| C18 | C23 | 1.530562 |
| C18 | C19 | 1.528322 |
| C18 | C27 | 1.523048 |
| C19 | H21 | 1.092461 |
| C19 | H20 | 1.091612 |
| C19 | H22 | 1.088288 |
| C23 | H25 | 1.092076 |
| C23 | H26 | 1.092051 |
| C23 | H24 | 1.090620 |
| C27 | H29 | 1.093125 |
| C27 | H30 | 1.090848 |
| C27 | H28 | 1.088499 |
| C31 | C32 | 1.528706 |
| C31 | C36 | 1.528696 |
| C31 | C40 | 1.526583 |
| C32 | H34 | 1.092521 |
| C32 | H35 | 1.090984 |
| C32 | H33 | 1.088539 |
| C36 | H38 | 1.092620 |
| C36 | H37 | 1.089667 |
| C36 | H39 | 1.086477 |
| C40 | H42 | 1.092448 |
| C40 | H43 | 1.089933 |
| C40 | H41 | 1.088716 |
| C44 | C45 | 1.534123 |
| C44 | C53 | 1.532642 |
| C44 | C49 | 1.520527 |
| C45 | H46 | 1.091591 |
| C45 | H47 | 1.090180 |
| C45 | H48 | 1.089417 |
| C49 | H52 | 1.091423 |
| C49 | H51 | 1.090706 |
| C49 | H50 | 1.087632 |
| C53 | H55 | 1.091443 |
| C53 | H56 | 1.090916 |
| C53 | H54 | 1.090478 |
Solvation input
| CPCM Dielectric | -0.02227725Eh |
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 | -1404.17201880 | Eh |
| Nuclear Repulsion | 2944.81279176 | Eh |
| Electronic Energy | -4348.98481056 | Eh |
| One Electron Energy | -7810.44091568 | Eh |
| Two Electron Energy | 3461.45610512 | Eh |
| Potential Energy | -2743.76908223 | Eh |
| Kinetic Energy | 1339.59706343 | Eh |
| Virial Ratio | 2.04820476 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.17648 | -30.93584 | 0.24064 |
| y | 30.01681 | -28.40926 | 1.60755 |
| z | 36.88417 | -33.27323 | 3.61095 |
| μ [Debye] | 10.06535 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1404.1720188 | Eh |
| CPCM Dielectric | -0.02227725 | Eh |
| Nuclear Repulsion | 2944.81279176 | Eh |
Report data
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