GENERAL INFO
| Title: | /Orca 8 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/217017 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C20H35N2OPRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | N5 | 2.293385 |
| Ru1 | P3 | 2.286863 |
| Ru1 | N6 | 2.125606 |
| Ru1 | C20 | 1.836232 |
| Ru1 | H2 | 1.559527 |
| P3 | C21 | 1.902412 |
| P3 | C34 | 1.891665 |
| P3 | C7 | 1.816059 |
| O4 | C20 | 1.168534 |
| N5 | C47 | 1.487024 |
| N5 | C54 | 1.486300 |
| N5 | C17 | 1.481441 |
| N6 | C9 | 1.374534 |
| N6 | C16 | 1.337108 |
| C7 | C9 | 1.413921 |
| C7 | H8 | 1.095103 |
| C9 | C10 | 1.414002 |
| C10 | C12 | 1.386205 |
| C10 | H11 | 1.090807 |
| C12 | C14 | 1.397875 |
| C12 | H13 | 1.091656 |
| C14 | C16 | 1.398674 |
| C14 | H15 | 1.091014 |
| C16 | C17 | 1.498845 |
| C17 | H18 | 1.103740 |
| C17 | H19 | 1.102662 |
| C21 | C30 | 1.530000 |
| C21 | C22 | 1.527481 |
| C21 | C26 | 1.521827 |
| C22 | H23 | 1.101444 |
| C22 | H24 | 1.101068 |
| C22 | H25 | 1.096809 |
| C26 | H27 | 1.101934 |
| C26 | H29 | 1.100342 |
| C26 | H28 | 1.098636 |
| C30 | H32 | 1.103649 |
| C30 | H33 | 1.100888 |
| C30 | H31 | 1.100297 |
| C34 | C43 | 1.528524 |
| C34 | C39 | 1.527737 |
| C34 | C35 | 1.525349 |
| C35 | H38 | 1.101121 |
| C35 | H37 | 1.100282 |
| C35 | H36 | 1.098901 |
| C39 | H40 | 1.101159 |
| C39 | H41 | 1.099138 |
| C39 | H42 | 1.097445 |
| C43 | H45 | 1.101319 |
| C43 | H46 | 1.101219 |
| C43 | H44 | 1.099026 |
| C47 | C50 | 1.504801 |
| C47 | H49 | 1.106214 |
| C47 | H48 | 1.101534 |
| C50 | H53 | 1.099355 |
| C50 | H51 | 1.098883 |
| C50 | H52 | 1.098044 |
| C54 | C57 | 1.511250 |
| C54 | H56 | 1.101676 |
| C54 | H55 | 1.099039 |
| C57 | H60 | 1.099331 |
| C57 | H58 | 1.099074 |
| C57 | H59 | 1.097996 |
Solvation input
| CPCM Dielectric | -0.06675463Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| H | 1.2000 |
| P | 2.1200 |
| O | 2.2940 |
| N | 1.8900 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1403.99204066 | Eh |
| Nuclear Repulsion | 2937.69561870 | Eh |
| Electronic Energy | -4341.68765936 | Eh |
| One Electron Energy | -7768.93246595 | Eh |
| Two Electron Energy | 3427.24480659 | Eh |
| Potential Energy | -2742.89798910 | Eh |
| Kinetic Energy | 1338.90594843 | Eh |
| Virial Ratio | 2.04861140 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.01410 | -22.17898 | 2.83512 |
| y | -24.66265 | 26.29611 | 1.63346 |
| z | -32.14887 | 31.23749 | -0.91137 |
| μ [Debye] | 8.63340 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1403.99204066 | Eh |
| CPCM Dielectric | -0.06675463 | Eh |
| Nuclear Repulsion | 2937.6956187 | Eh |
| <S^2> | 0.785 | (expected value: 0.75) |
Report data
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