GENERAL INFO
| Title: | /Orca TS2B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194854 |
| 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 | 2.276330 |
| Ru1 | P2 | 2.257385 |
| Ru1 | N6 | 2.144712 |
| Ru1 | C58 | 1.821531 |
| Ru1 | H64 | 1.776860 |
| Ru1 | H60 | 1.652156 |
| P2 | C18 | 1.897868 |
| P2 | C31 | 1.896956 |
| P2 | C7 | 1.854365 |
| N3 | C45 | 1.507110 |
| N3 | C15 | 1.478777 |
| N3 | H44 | 1.022572 |
| O4 | C58 | 1.168404 |
| C5 | C12 | 1.385738 |
| C5 | C10 | 1.384988 |
| C5 | H59 | 1.082297 |
| N6 | C9 | 1.343946 |
| N6 | C14 | 1.341220 |
| C7 | C9 | 1.492575 |
| C7 | H61 | 1.094565 |
| C7 | H8 | 1.090518 |
| C9 | C10 | 1.387163 |
| C10 | H11 | 1.081531 |
| C12 | C14 | 1.384069 |
| C12 | H13 | 1.081739 |
| C14 | C15 | 1.494802 |
| C15 | H16 | 1.095397 |
| C15 | H17 | 1.090538 |
| C18 | C23 | 1.530713 |
| C18 | C19 | 1.527199 |
| C18 | C27 | 1.524986 |
| C19 | H20 | 1.092436 |
| C19 | H22 | 1.089479 |
| C19 | H21 | 1.089375 |
| C23 | H25 | 1.092036 |
| C23 | H24 | 1.090389 |
| C23 | H26 | 1.089505 |
| C27 | H29 | 1.092748 |
| C27 | H30 | 1.090772 |
| C27 | H28 | 1.088202 |
| C31 | C32 | 1.529274 |
| C31 | C36 | 1.528681 |
| C31 | C40 | 1.526133 |
| C32 | H34 | 1.092477 |
| C32 | H35 | 1.091710 |
| C32 | H33 | 1.088873 |
| C36 | H38 | 1.092607 |
| C36 | H37 | 1.089910 |
| C36 | H39 | 1.085098 |
| C40 | H42 | 1.092467 |
| C40 | H43 | 1.090582 |
| C40 | H41 | 1.089028 |
| C45 | C46 | 1.527440 |
| C45 | C54 | 1.519414 |
| C45 | C50 | 1.518246 |
| C46 | H49 | 1.091393 |
| C46 | H48 | 1.089663 |
| C46 | H47 | 1.089588 |
| C50 | H53 | 1.090967 |
| C50 | H51 | 1.090526 |
| C50 | H52 | 1.089584 |
| C54 | H55 | 1.091879 |
| C54 | H56 | 1.090005 |
| C54 | H57 | 1.088486 |
| O62 | C63 | 1.241357 |
| C63 | C65 | 1.509402 |
| C63 | H70 | 1.101839 |
| C65 | O68 | 1.403454 |
| C65 | H66 | 1.104010 |
| C65 | H67 | 1.089376 |
| O68 | H69 | 0.973077 |
Solvation input
| CPCM Dielectric | -0.02208664Eh |
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 | -1634.44322078 | Eh |
| Nuclear Repulsion | 3791.66478059 | Eh |
| Electronic Energy | -5426.10800137 | Eh |
| One Electron Energy | -9814.48762336 | Eh |
| Two Electron Energy | 4388.37962199 | Eh |
| Potential Energy | -3203.63265186 | Eh |
| Kinetic Energy | 1569.18943108 | Eh |
| Virial Ratio | 2.04158439 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.40445 | 8.19070 | -0.21375 |
| y | 33.87271 | -31.66646 | 2.20625 |
| z | 19.74867 | -16.95593 | 2.79274 |
| μ [Debye] | 9.06272 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1634.44322078 | Eh |
| CPCM Dielectric | -0.02208664 | Eh |
| Nuclear Repulsion | 3791.66478059 | Eh |
Report data
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