GENERAL INFO
| Title: | /Orca 5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/217020 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C20H37N2OPRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.337880 |
| Ru1 | N6 | 2.135607 |
| Ru1 | C51 | 1.846002 |
| Ru1 | H55 | 1.654623 |
| Ru1 | H53 | 1.644339 |
| P2 | C18 | 1.889405 |
| P2 | C31 | 1.889181 |
| P2 | C7 | 1.855905 |
| N3 | C44 | 1.496717 |
| N3 | C56 | 1.486048 |
| N3 | C15 | 1.478206 |
| O4 | C51 | 1.161147 |
| C5 | C12 | 1.394198 |
| C5 | C10 | 1.392190 |
| C5 | H52 | 1.091679 |
| N6 | C9 | 1.352505 |
| N6 | C14 | 1.352128 |
| C7 | C9 | 1.494287 |
| C7 | H54 | 1.103933 |
| C7 | H8 | 1.100993 |
| C9 | C10 | 1.393959 |
| C10 | H11 | 1.090949 |
| C12 | C14 | 1.389480 |
| C12 | H13 | 1.090975 |
| C14 | C15 | 1.494343 |
| C15 | H17 | 1.102415 |
| C15 | H16 | 1.102326 |
| C18 | C23 | 1.530059 |
| C18 | C19 | 1.527946 |
| C18 | C27 | 1.524990 |
| C19 | H21 | 1.100685 |
| C19 | H20 | 1.099953 |
| C19 | H22 | 1.098049 |
| C23 | H26 | 1.101453 |
| C23 | H25 | 1.100680 |
| C23 | H24 | 1.100025 |
| C27 | H29 | 1.101268 |
| C27 | H30 | 1.100113 |
| C27 | H28 | 1.098130 |
| C31 | C32 | 1.529774 |
| C31 | C36 | 1.528667 |
| C31 | C40 | 1.526240 |
| C32 | H35 | 1.101201 |
| C32 | H34 | 1.100846 |
| C32 | H33 | 1.098612 |
| C36 | H38 | 1.101064 |
| C36 | H37 | 1.098851 |
| C36 | H39 | 1.096622 |
| C40 | H42 | 1.100795 |
| C40 | H43 | 1.099316 |
| C40 | H41 | 1.098322 |
| C44 | C45 | 1.512417 |
| C44 | H50 | 1.100334 |
| C44 | H49 | 1.098861 |
| C45 | H48 | 1.099133 |
| C45 | H46 | 1.098548 |
| C45 | H47 | 1.098055 |
| C56 | C59 | 1.506054 |
| C56 | H57 | 1.104475 |
| C56 | H58 | 1.100164 |
| C59 | H60 | 1.098936 |
| C59 | H62 | 1.098631 |
| C59 | H61 | 1.097470 |
Solvation input
| CPCM Dielectric | -0.06585761Eh |
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 | -1405.18241223 | Eh |
| Nuclear Repulsion | 3002.86021985 | Eh |
| Electronic Energy | -4408.04263208 | Eh |
| One Electron Energy | -7899.41596738 | Eh |
| Two Electron Energy | 3491.37333530 | Eh |
| Potential Energy | -2745.01737037 | Eh |
| Kinetic Energy | 1339.83495815 | Eh |
| Virial Ratio | 2.04877276 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.42535 | 14.51521 | -1.91014 |
| y | 40.86840 | -41.14564 | -0.27724 |
| z | 37.34984 | -34.83224 | 2.51760 |
| μ [Debye] | 8.06347 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1405.18241223 | Eh |
| CPCM Dielectric | -0.06585761 | Eh |
| Nuclear Repulsion | 3002.86021985 | Eh |
| <S^2> | 0.756 | (expected value: 0.75) |
Report data
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