GENERAL INFO
| Title: | /Orca 2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/217023 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C20H35N2OPRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P3 | 2.295077 |
| Ru1 | N6 | 2.123728 |
| Ru1 | C20 | 1.827647 |
| Ru1 | H2 | 1.564632 |
| P3 | C21 | 1.913849 |
| P3 | C34 | 1.894157 |
| P3 | C7 | 1.774735 |
| O4 | C20 | 1.175775 |
| N5 | C47 | 1.482684 |
| N5 | C54 | 1.481831 |
| N5 | C17 | 1.481095 |
| N6 | C9 | 1.388366 |
| N6 | C16 | 1.346529 |
| C7 | C9 | 1.395435 |
| C7 | H8 | 1.093416 |
| C9 | C10 | 1.434886 |
| C10 | C12 | 1.373942 |
| C10 | H11 | 1.092454 |
| C12 | C14 | 1.414918 |
| C12 | H13 | 1.093966 |
| C14 | C16 | 1.384964 |
| C14 | H15 | 1.090843 |
| C16 | C17 | 1.501929 |
| C17 | H19 | 1.104270 |
| C17 | H18 | 1.104204 |
| C21 | C30 | 1.530973 |
| C21 | C22 | 1.527443 |
| C21 | C26 | 1.522724 |
| C22 | H23 | 1.102879 |
| C22 | H24 | 1.101017 |
| C22 | H25 | 1.096268 |
| C26 | H27 | 1.103115 |
| C26 | H29 | 1.101135 |
| C26 | H28 | 1.099831 |
| C30 | H32 | 1.104286 |
| C30 | H33 | 1.102026 |
| C30 | H31 | 1.099904 |
| C34 | C43 | 1.528628 |
| C34 | C39 | 1.528459 |
| C34 | C35 | 1.524655 |
| C35 | H38 | 1.102178 |
| C35 | H37 | 1.100405 |
| C35 | H36 | 1.099111 |
| C39 | H40 | 1.102246 |
| C39 | H41 | 1.098828 |
| C39 | H42 | 1.098705 |
| C43 | H46 | 1.102205 |
| C43 | H45 | 1.101020 |
| C43 | H44 | 1.099607 |
| C47 | C50 | 1.506219 |
| C47 | H49 | 1.107575 |
| C47 | H48 | 1.101264 |
| C50 | H53 | 1.099699 |
| C50 | H51 | 1.099357 |
| C50 | H52 | 1.098299 |
| C54 | C57 | 1.512827 |
| C54 | H56 | 1.101983 |
| C54 | H55 | 1.099546 |
| C57 | H58 | 1.099490 |
| C57 | H60 | 1.099465 |
| C57 | H59 | 1.098366 |
Solvation input
| CPCM Dielectric | -0.01731221Eh |
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 | -1404.15024461 | Eh |
| Nuclear Repulsion | 2937.77154159 | Eh |
| Electronic Energy | -4341.92178620 | Eh |
| One Electron Energy | -7796.39672010 | Eh |
| Two Electron Energy | 3454.47493390 | Eh |
| Potential Energy | -2743.19235352 | Eh |
| Kinetic Energy | 1339.04210891 | Eh |
| Virial Ratio | 2.04862292 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.63100 | -23.90983 | 0.72117 |
| y | -24.21589 | 25.46461 | 1.24872 |
| z | -30.59705 | 31.82377 | 1.22672 |
| μ [Debye] | 4.81214 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1404.15024461 | Eh |
| CPCM Dielectric | -0.01731221 | Eh |
| Nuclear Repulsion | 2937.77154159 | Eh |
Report data
This HTML file
