GENERAL INFO
| Title: | /Orca 4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/217021 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C20H37N2OPRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.269079 |
| Ru1 | N6 | 2.146590 |
| Ru1 | C51 | 1.823100 |
| Ru1 | H53 | 1.712959 |
| Ru1 | H55 | 1.705819 |
| P2 | C18 | 1.911473 |
| P2 | C31 | 1.904301 |
| P2 | C7 | 1.864010 |
| N3 | C44 | 1.490590 |
| N3 | C56 | 1.481681 |
| N3 | C15 | 1.477680 |
| O4 | C51 | 1.175768 |
| C5 | C12 | 1.393816 |
| C5 | C10 | 1.392639 |
| C5 | H52 | 1.092075 |
| N6 | C9 | 1.348875 |
| N6 | C14 | 1.346915 |
| C7 | C9 | 1.495366 |
| C7 | H54 | 1.104749 |
| C7 | H8 | 1.101587 |
| C9 | C10 | 1.395856 |
| C10 | H11 | 1.091503 |
| C12 | C14 | 1.392254 |
| C12 | H13 | 1.091474 |
| C14 | C15 | 1.495154 |
| C15 | H16 | 1.104176 |
| C15 | H17 | 1.102422 |
| C18 | C23 | 1.530747 |
| C18 | C19 | 1.527913 |
| C18 | C27 | 1.525392 |
| C19 | H21 | 1.101860 |
| C19 | H20 | 1.099899 |
| C19 | H22 | 1.098297 |
| C23 | H25 | 1.101585 |
| C23 | H24 | 1.100523 |
| C23 | H26 | 1.100080 |
| C27 | H29 | 1.102494 |
| C27 | H30 | 1.100496 |
| C27 | H28 | 1.098046 |
| C31 | C36 | 1.529527 |
| C31 | C40 | 1.527790 |
| C31 | C32 | 1.527729 |
| C32 | H34 | 1.102118 |
| C32 | H35 | 1.099920 |
| C32 | H33 | 1.097892 |
| C36 | H38 | 1.102049 |
| C36 | H37 | 1.099545 |
| C36 | H39 | 1.095597 |
| C40 | H42 | 1.101747 |
| C40 | H43 | 1.100481 |
| C40 | H41 | 1.098260 |
| C44 | C45 | 1.514485 |
| C44 | H50 | 1.099833 |
| C44 | H49 | 1.099079 |
| C45 | H48 | 1.099752 |
| C45 | H46 | 1.098682 |
| C45 | H47 | 1.098537 |
| C56 | C59 | 1.506811 |
| C56 | H57 | 1.106281 |
| C56 | H58 | 1.101318 |
| C59 | H62 | 1.099270 |
| C59 | H60 | 1.099086 |
| C59 | H61 | 1.097475 |
Solvation input
| CPCM Dielectric | -0.02848185Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1405.34968161 | Eh |
| Nuclear Repulsion | 2995.94878297 | Eh |
| Electronic Energy | -4401.29846458 | Eh |
| One Electron Energy | -7913.78498547 | Eh |
| Two Electron Energy | 3512.48652089 | Eh |
| Potential Energy | -2745.39000702 | Eh |
| Kinetic Energy | 1340.04032541 | Eh |
| Virial Ratio | 2.04873686 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.32202 | 13.25886 | -2.06316 |
| y | 41.22905 | -41.34219 | -0.11314 |
| z | 38.46862 | -35.29069 | 3.17793 |
| μ [Debye] | 9.63495 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1405.34968161 | Eh |
| CPCM Dielectric | -0.02848185 | Eh |
| Nuclear Repulsion | 2995.94878297 | Eh |
Report data
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