GENERAL INFO
| Title: | /Orca 9 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/217016 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H41N2O2PRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P4 | 2.343875 |
| Ru1 | N6 | 2.282737 |
| Ru1 | N7 | 2.137618 |
| Ru1 | O3 | 2.052635 |
| Ru1 | C22 | 1.837449 |
| Ru1 | H2 | 1.618771 |
| O3 | C63 | 1.386040 |
| P4 | C23 | 1.895202 |
| P4 | C36 | 1.890610 |
| P4 | C8 | 1.849783 |
| O5 | C22 | 1.163791 |
| N6 | C49 | 1.489274 |
| N6 | C56 | 1.488062 |
| N6 | C19 | 1.486231 |
| N7 | C11 | 1.347892 |
| N7 | C18 | 1.345172 |
| C8 | C11 | 1.495785 |
| C8 | H9 | 1.104467 |
| C8 | H10 | 1.100749 |
| C11 | C12 | 1.394428 |
| C12 | C14 | 1.392286 |
| C12 | H13 | 1.090719 |
| C14 | C16 | 1.392781 |
| C14 | H15 | 1.091820 |
| C16 | C18 | 1.392310 |
| C16 | H17 | 1.090933 |
| C18 | C19 | 1.498356 |
| C19 | H21 | 1.102442 |
| C19 | H20 | 1.101135 |
| C23 | C32 | 1.529986 |
| C23 | C24 | 1.527995 |
| C23 | C28 | 1.525035 |
| C24 | H25 | 1.101026 |
| C24 | H26 | 1.098930 |
| C24 | H27 | 1.097643 |
| C28 | H29 | 1.101407 |
| C28 | H31 | 1.099890 |
| C28 | H30 | 1.097757 |
| C32 | H35 | 1.101020 |
| C32 | H33 | 1.100354 |
| C32 | H34 | 1.099381 |
| C36 | C41 | 1.531763 |
| C36 | C37 | 1.529263 |
| C36 | C45 | 1.528046 |
| C37 | H40 | 1.100515 |
| C37 | H39 | 1.100100 |
| C37 | H38 | 1.098129 |
| C41 | H42 | 1.100784 |
| C41 | H43 | 1.098697 |
| C41 | H44 | 1.095902 |
| C45 | H48 | 1.100902 |
| C45 | H47 | 1.100080 |
| C45 | H46 | 1.098311 |
| C49 | C52 | 1.505493 |
| C49 | H51 | 1.105395 |
| C49 | H50 | 1.100717 |
| C52 | H55 | 1.100077 |
| C52 | H53 | 1.098726 |
| C52 | H54 | 1.097943 |
| C56 | C59 | 1.510692 |
| C56 | H57 | 1.098986 |
| C56 | H58 | 1.098302 |
| C59 | H62 | 1.099221 |
| C59 | H60 | 1.099073 |
| C59 | H61 | 1.098013 |
| C63 | C66 | 1.512411 |
| C63 | H65 | 1.112239 |
| C63 | H64 | 1.112119 |
| C66 | H69 | 1.100365 |
| C66 | H68 | 1.099488 |
| C66 | H67 | 1.099047 |
Solvation input
| CPCM Dielectric | -0.06402855Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| H | 1.2000 |
| O | 2.2940 |
| P | 2.1200 |
| N | 1.8900 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1559.05957346 | Eh |
| Nuclear Repulsion | 3642.95424640 | Eh |
| Electronic Energy | -5202.01381986 | Eh |
| One Electron Energy | -9384.95135941 | Eh |
| Two Electron Energy | 4182.93753955 | Eh |
| Potential Energy | -3052.25999851 | Eh |
| Kinetic Energy | 1493.20042505 | Eh |
| Virial Ratio | 2.04410603 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.46089 | -28.05377 | 1.40713 |
| y | -21.75440 | 22.76997 | 1.01557 |
| z | -19.84849 | 17.62954 | -2.21895 |
| μ [Debye] | 7.16008 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1559.05957346 | Eh |
| CPCM Dielectric | -0.06402855 | Eh |
| Nuclear Repulsion | 3642.9542464 | Eh |
| <S^2> | 0.758 | (expected value: 0.75) |
Report data
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