GENERAL INFO
| Title: | C05 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200546 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C23H34ClN2OPRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.282143 |
| Ru1 | N3 | 2.262583 |
| Ru1 | N6 | 2.151993 |
| Ru1 | C48 | 1.821813 |
| Ru1 | H52 | 1.602455 |
| P2 | C18 | 1.901272 |
| P2 | C31 | 1.900158 |
| P2 | C7 | 1.860918 |
| N3 | C45 | 1.478288 |
| N3 | C15 | 1.475327 |
| N3 | H44 | 1.021072 |
| O4 | C48 | 1.172186 |
| C5 | C12 | 1.392872 |
| C5 | C10 | 1.392596 |
| C5 | H49 | 1.092176 |
| N6 | C9 | 1.349187 |
| N6 | C14 | 1.346160 |
| C7 | C9 | 1.495841 |
| C7 | H51 | 1.104603 |
| C7 | H8 | 1.101322 |
| C9 | C10 | 1.395661 |
| C10 | H11 | 1.091379 |
| C12 | C14 | 1.393266 |
| C12 | H13 | 1.091516 |
| C14 | C15 | 1.496575 |
| C15 | H16 | 1.102320 |
| C15 | H17 | 1.100885 |
| C18 | C23 | 1.531295 |
| C18 | C19 | 1.528204 |
| C18 | C27 | 1.524877 |
| C19 | H21 | 1.102234 |
| C19 | H20 | 1.099754 |
| C19 | H22 | 1.098515 |
| C23 | H25 | 1.101907 |
| C23 | H24 | 1.100841 |
| C23 | H26 | 1.100344 |
| C27 | H29 | 1.102496 |
| C27 | H30 | 1.100606 |
| C27 | H28 | 1.098444 |
| C31 | C36 | 1.529430 |
| C31 | C32 | 1.528602 |
| C31 | C40 | 1.527609 |
| C32 | H34 | 1.101831 |
| C32 | H35 | 1.100369 |
| C32 | H33 | 1.097877 |
| C36 | H38 | 1.101816 |
| C36 | H37 | 1.099511 |
| C36 | H39 | 1.095589 |
| C40 | H42 | 1.101617 |
| C40 | H43 | 1.100270 |
| C40 | H41 | 1.098409 |
| C45 | C53 | 1.504326 |
| C45 | H47 | 1.100014 |
| C45 | H46 | 1.099590 |
| C53 | C55 | 1.401888 |
| C53 | C54 | 1.400045 |
| C54 | C56 | 1.395339 |
| C54 | H59 | 1.095016 |
| C55 | C57 | 1.393302 |
| C55 | H60 | 1.094891 |
| C56 | C58 | 1.394486 |
| C56 | H61 | 1.092907 |
| C57 | C58 | 1.396302 |
| C57 | H62 | 1.092886 |
| C58 | H63 | 1.092765 |
Solvation input
| CPCM Dielectric | -0.03520148Eh |
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 |
| Cl | 2.3800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1978.18370099 | Eh |
| Nuclear Repulsion | 3670.01936340 | Eh |
| Electronic Energy | -5648.20306438 | Eh |
| One Electron Energy | -10047.20757531 | Eh |
| Two Electron Energy | 4399.00451092 | Eh |
| Potential Energy | -3890.09219863 | Eh |
| Kinetic Energy | 1911.90849765 | Eh |
| Virial Ratio | 2.03466442 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.24307 | -7.63372 | -0.39065 |
| y | 47.98669 | -44.40990 | 3.57680 |
| z | -22.41944 | 19.41544 | -3.00399 |
| μ [Debye] | 11.91397 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1978.18370099 | Eh |
| CPCM Dielectric | -0.03520148 | Eh |
| Nuclear Repulsion | 3670.0193634 | Eh |
Report data
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