GENERAL INFO
| Title: | /Orca 11 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/217014 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C24H43NOP2Ru |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.359116 |
| Ru1 | P3 | 2.349537 |
| Ru1 | N6 | 2.184742 |
| Ru1 | C70 | 1.825811 |
| Ru1 | H72 | 1.562660 |
| P2 | C18 | 1.909928 |
| P2 | C31 | 1.892919 |
| P2 | C7 | 1.764630 |
| P3 | C44 | 1.892338 |
| P3 | C57 | 1.891104 |
| P3 | C15 | 1.846650 |
| O4 | C70 | 1.174232 |
| C5 | C12 | 1.411355 |
| C5 | C10 | 1.371159 |
| C5 | H71 | 1.094001 |
| N6 | C9 | 1.395846 |
| N6 | C14 | 1.356978 |
| C7 | C9 | 1.396749 |
| C7 | H8 | 1.094040 |
| C9 | C10 | 1.434908 |
| C10 | H11 | 1.092347 |
| C12 | C14 | 1.387241 |
| C12 | H13 | 1.090975 |
| C14 | C15 | 1.501944 |
| C15 | H17 | 1.103992 |
| C15 | H16 | 1.101547 |
| C18 | C23 | 1.531431 |
| C18 | C19 | 1.527628 |
| C18 | C27 | 1.522053 |
| C19 | H21 | 1.102851 |
| C19 | H20 | 1.101462 |
| C19 | H22 | 1.096299 |
| C23 | H26 | 1.106378 |
| C23 | H25 | 1.102083 |
| C23 | H24 | 1.099799 |
| C27 | H29 | 1.103205 |
| C27 | H30 | 1.101109 |
| C27 | H28 | 1.100162 |
| C31 | C32 | 1.529461 |
| C31 | C36 | 1.527710 |
| C31 | C40 | 1.524254 |
| C32 | H34 | 1.102214 |
| C32 | H35 | 1.101218 |
| C32 | H33 | 1.099575 |
| C36 | H38 | 1.102360 |
| C36 | H39 | 1.099355 |
| C36 | H37 | 1.099047 |
| C40 | H42 | 1.102241 |
| C40 | H43 | 1.100640 |
| C40 | H41 | 1.099135 |
| C44 | C49 | 1.531740 |
| C44 | C45 | 1.526348 |
| C44 | C53 | 1.526092 |
| C45 | H47 | 1.102204 |
| C45 | H46 | 1.099589 |
| C45 | H48 | 1.096895 |
| C49 | H50 | 1.101739 |
| C49 | H51 | 1.101667 |
| C49 | H52 | 1.101545 |
| C53 | H55 | 1.101732 |
| C53 | H56 | 1.100754 |
| C53 | H54 | 1.099152 |
| C57 | C66 | 1.530465 |
| C57 | C62 | 1.528071 |
| C57 | C58 | 1.524553 |
| C58 | H60 | 1.102193 |
| C58 | H61 | 1.100621 |
| C58 | H59 | 1.098998 |
| C62 | H64 | 1.101674 |
| C62 | H63 | 1.100090 |
| C62 | H65 | 1.098775 |
| C66 | H68 | 1.101463 |
| C66 | H69 | 1.100878 |
| C66 | H67 | 1.100013 |
Solvation input
| CPCM Dielectric | -0.01701706Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| P | 2.1200 |
| O | 2.2940 |
| C | 1.8500 |
| N | 1.8900 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1848.00098464 | Eh |
| Nuclear Repulsion | 3940.94901594 | Eh |
| Electronic Energy | -5788.95000058 | Eh |
| One Electron Energy | -10407.99056024 | Eh |
| Two Electron Energy | 4619.04055966 | Eh |
| Potential Energy | -3629.67902502 | Eh |
| Kinetic Energy | 1781.67804038 | Eh |
| Virial Ratio | 2.03722499 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.68603 | 10.72400 | 1.03796 |
| y | -11.35066 | 9.64479 | -1.70587 |
| z | 16.24398 | -16.45183 | -0.20785 |
| μ [Debye] | 5.10298 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1848.00098464 | Eh |
| CPCM Dielectric | -0.01701706 | Eh |
| Nuclear Repulsion | 3940.94901594 | Eh |
Report data
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