GENERAL INFO
| Title: | /Orca 13 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194878 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H41N2O3PRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | N3 | 2.298525 |
| Ru1 | P2 | 2.246403 |
| Ru1 | O62 | 2.199852 |
| Ru1 | N6 | 2.140624 |
| Ru1 | C58 | 1.819304 |
| Ru1 | H60 | 1.626152 |
| P2 | C18 | 1.890895 |
| P2 | C31 | 1.889686 |
| P2 | C7 | 1.854887 |
| N3 | C45 | 1.503579 |
| N3 | C15 | 1.480967 |
| N3 | H44 | 1.016722 |
| O4 | C58 | 1.168802 |
| C5 | C10 | 1.385340 |
| C5 | C12 | 1.384244 |
| C5 | H59 | 1.082393 |
| N6 | C9 | 1.345121 |
| N6 | C14 | 1.339655 |
| C7 | C9 | 1.493216 |
| C7 | H61 | 1.094631 |
| C7 | H8 | 1.091635 |
| C9 | C10 | 1.386526 |
| C10 | H11 | 1.081520 |
| C12 | C14 | 1.386102 |
| C12 | H13 | 1.081795 |
| C14 | C15 | 1.495541 |
| C15 | H16 | 1.091159 |
| C15 | H17 | 1.090706 |
| C18 | C23 | 1.531549 |
| C18 | C19 | 1.528043 |
| C18 | C27 | 1.523298 |
| C19 | H21 | 1.093201 |
| C19 | H20 | 1.089810 |
| C19 | H22 | 1.089001 |
| C23 | H25 | 1.093254 |
| C23 | H24 | 1.091153 |
| C23 | H26 | 1.090991 |
| C27 | H29 | 1.093262 |
| C27 | H30 | 1.090978 |
| C27 | H28 | 1.088666 |
| C31 | C36 | 1.529380 |
| C31 | C32 | 1.528052 |
| C31 | C40 | 1.526868 |
| C32 | H34 | 1.092632 |
| C32 | H35 | 1.090525 |
| C32 | H33 | 1.087820 |
| C36 | H38 | 1.092466 |
| C36 | H37 | 1.089912 |
| C36 | H39 | 1.085866 |
| C40 | H42 | 1.092346 |
| C40 | H43 | 1.090320 |
| C40 | H41 | 1.088507 |
| C45 | C46 | 1.526701 |
| C45 | C50 | 1.519942 |
| C45 | C54 | 1.518187 |
| C46 | H47 | 1.091359 |
| C46 | H48 | 1.089680 |
| C46 | H49 | 1.089517 |
| C50 | H53 | 1.092222 |
| C50 | H52 | 1.089859 |
| C50 | H51 | 1.088626 |
| C54 | H55 | 1.091133 |
| C54 | H57 | 1.090584 |
| C54 | H56 | 1.089568 |
| O62 | C63 | 1.365463 |
| C63 | C66 | 1.516027 |
| C63 | H65 | 1.119273 |
| C63 | H64 | 1.112647 |
| C66 | O69 | 1.421677 |
| C66 | H67 | 1.099272 |
| C66 | H68 | 1.099021 |
| O69 | H70 | 0.961639 |
Solvation input
| CPCM Dielectric | -0.02567193Eh |
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 | -1634.47827451 | Eh |
| Nuclear Repulsion | 3821.04076277 | Eh |
| Electronic Energy | -5455.51903728 | Eh |
| One Electron Energy | -9875.01065963 | Eh |
| Two Electron Energy | 4419.49162235 | Eh |
| Potential Energy | -3203.75866462 | Eh |
| Kinetic Energy | 1569.28039011 | Eh |
| Virial Ratio | 2.04154636 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.84579 | -0.41290 | -3.25869 |
| y | 25.05733 | -24.83612 | 0.22120 |
| z | 34.66574 | -32.17501 | 2.49073 |
| μ [Debye] | 10.44048 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1634.47827451 | Eh |
| CPCM Dielectric | -0.02567193 | Eh |
| Nuclear Repulsion | 3821.04076277 | Eh |
Report data
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