GENERAL INFO
| Title: | /Orca 8 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194885 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C20H37N2O2PRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | N3 | 2.292501 |
| Ru1 | P2 | 2.244017 |
| Ru1 | O62 | 2.200562 |
| Ru1 | N6 | 2.146900 |
| Ru1 | C58 | 1.815801 |
| Ru1 | H61 | 1.629614 |
| P2 | C18 | 1.893116 |
| P2 | C31 | 1.890539 |
| P2 | C7 | 1.854929 |
| N3 | C45 | 1.497846 |
| N3 | C15 | 1.480361 |
| N3 | H44 | 1.017632 |
| O4 | C58 | 1.169728 |
| C5 | C10 | 1.385205 |
| C5 | C12 | 1.384379 |
| C5 | H59 | 1.082451 |
| N6 | C9 | 1.343944 |
| N6 | C14 | 1.339189 |
| C7 | C9 | 1.493230 |
| C7 | H60 | 1.094629 |
| C7 | H8 | 1.091820 |
| C9 | C10 | 1.387125 |
| C10 | H11 | 1.081528 |
| C12 | C14 | 1.386153 |
| C12 | H13 | 1.081892 |
| C14 | C15 | 1.495373 |
| C15 | H16 | 1.090988 |
| C15 | H17 | 1.090475 |
| C18 | C23 | 1.531612 |
| C18 | C19 | 1.527694 |
| C18 | C27 | 1.523389 |
| C19 | H21 | 1.092569 |
| C19 | H20 | 1.089946 |
| C19 | H22 | 1.088334 |
| C23 | H26 | 1.094134 |
| C23 | H25 | 1.092994 |
| C23 | H24 | 1.091276 |
| C27 | H29 | 1.093269 |
| C27 | H30 | 1.090801 |
| C27 | H28 | 1.088924 |
| C31 | C36 | 1.529361 |
| C31 | C32 | 1.527893 |
| C31 | C40 | 1.526784 |
| C32 | H34 | 1.092681 |
| C32 | H35 | 1.090475 |
| C32 | H33 | 1.088183 |
| C36 | H38 | 1.092533 |
| C36 | H37 | 1.089737 |
| C36 | H39 | 1.085878 |
| C40 | H42 | 1.092300 |
| C40 | H43 | 1.090509 |
| C40 | H41 | 1.088674 |
| C45 | C46 | 1.526747 |
| C45 | C50 | 1.520078 |
| C45 | C54 | 1.518818 |
| C46 | H47 | 1.091149 |
| C46 | H48 | 1.089834 |
| C46 | H49 | 1.089517 |
| C50 | H53 | 1.091794 |
| C50 | H52 | 1.089950 |
| C50 | H51 | 1.088929 |
| C54 | H55 | 1.091170 |
| C54 | H57 | 1.090884 |
| C54 | H56 | 1.089620 |
| O62 | H63 | 0.960163 |
Solvation input
| CPCM Dielectric | -0.02273777Eh |
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 | -1480.64257886 | Eh |
| Nuclear Repulsion | 3231.67780402 | Eh |
| Electronic Energy | -4712.32038288 | Eh |
| One Electron Energy | -8489.05659468 | Eh |
| Two Electron Energy | 3776.73621180 | Eh |
| Potential Energy | -2896.50157247 | Eh |
| Kinetic Energy | 1415.85899361 | Eh |
| Virial Ratio | 2.04575568 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.65646 | -29.81428 | -0.15781 |
| y | 39.63018 | -36.87840 | 2.75178 |
| z | -21.37563 | 19.68484 | -1.69079 |
| μ [Debye] | 8.21907 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1480.64257886 | Eh |
| CPCM Dielectric | -0.02273777 | Eh |
| Nuclear Repulsion | 3231.67780402 | Eh |
Report data
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