GENERAL INFO
| Title: | /Orca TS3Box |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/217001 |
| 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 |
|---|---|---|
| P1 | Ru61 | 2.353814 |
| P1 | C30 | 1.902707 |
| P1 | C17 | 1.902067 |
| P1 | C6 | 1.836910 |
| N2 | Ru61 | 2.269837 |
| N2 | C43 | 1.490186 |
| N2 | C54 | 1.484021 |
| N2 | C14 | 1.482252 |
| O3 | C50 | 1.165429 |
| C4 | C11 | 1.400080 |
| C4 | C9 | 1.386161 |
| C4 | H51 | 1.091967 |
| N5 | Ru61 | 2.128034 |
| N5 | C8 | 1.362269 |
| N5 | C13 | 1.345948 |
| C6 | C8 | 1.442340 |
| C6 | H7 | 1.097127 |
| C8 | C9 | 1.407026 |
| C9 | H10 | 1.091022 |
| C11 | C13 | 1.390021 |
| C11 | H12 | 1.090727 |
| C13 | C14 | 1.496476 |
| C14 | H15 | 1.102252 |
| C14 | H16 | 1.101518 |
| C17 | C22 | 1.530208 |
| C17 | C18 | 1.528794 |
| C17 | C26 | 1.526567 |
| C18 | H20 | 1.101018 |
| C18 | H19 | 1.099861 |
| C18 | H21 | 1.096724 |
| C22 | H24 | 1.100649 |
| C22 | H25 | 1.099591 |
| C22 | H23 | 1.098952 |
| C26 | H28 | 1.101209 |
| C26 | H29 | 1.099882 |
| C26 | H27 | 1.097587 |
| C30 | C31 | 1.528958 |
| C30 | C35 | 1.528474 |
| C30 | C39 | 1.528123 |
| C31 | H33 | 1.101136 |
| C31 | H32 | 1.099087 |
| C31 | H34 | 1.097656 |
| C35 | H37 | 1.101214 |
| C35 | H36 | 1.098843 |
| C35 | H38 | 1.096037 |
| C39 | H41 | 1.100614 |
| C39 | H42 | 1.099923 |
| C39 | H40 | 1.097293 |
| C43 | C44 | 1.511923 |
| C43 | H49 | 1.102298 |
| C43 | H48 | 1.101882 |
| C44 | H47 | 1.098838 |
| C44 | H45 | 1.098151 |
| C44 | H46 | 1.097772 |
| C50 | Ru61 | 1.843442 |
| H52 | Ru61 | 1.577507 |
| C54 | C57 | 1.506227 |
| C54 | H55 | 1.104661 |
| C54 | H56 | 1.100697 |
| C57 | H58 | 1.099120 |
| C57 | H59 | 1.098651 |
| C57 | H60 | 1.098208 |
Solvation input
| CPCM Dielectric | -0.06533986Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| P | 2.1200 |
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
| Ru | 2.0700 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1405.10672689 | Eh |
| Nuclear Repulsion | 3005.26767100 | Eh |
| Electronic Energy | -4410.37439790 | Eh |
| One Electron Energy | -7904.50431757 | Eh |
| Two Electron Energy | 3494.12991968 | Eh |
| Potential Energy | -2745.03509766 | Eh |
| Kinetic Energy | 1339.92837077 | Eh |
| Virial Ratio | 2.04864316 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.88983 | 5.20108 | -1.68876 |
| y | 44.91774 | -45.60528 | -0.68754 |
| z | 40.27470 | -37.86010 | 2.41460 |
| μ [Debye] | 7.69075 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1405.10672689 | Eh |
| CPCM Dielectric | -0.06533986 | Eh |
| Nuclear Repulsion | 3005.267671 | Eh |
| <S^2> | 0.783 | (expected value: 0.75) |
Report data
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