GENERAL INFO
| Title: | /Gaussian 8EXP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194917 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C20H51N2O9PRu |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.260844 |
| Ru1 | N6 | 2.137819 |
| Ru1 | C58 | 1.829296 |
| Ru1 | H60 | 1.599791 |
| P2 | C18 | 1.897704 |
| P2 | C31 | 1.888051 |
| P2 | C7 | 1.854120 |
| N3 | C45 | 1.506991 |
| N3 | C15 | 1.479932 |
| N3 | H44 | 1.019282 |
| O4 | C58 | 1.164660 |
| C5 | C10 | 1.384891 |
| C5 | C12 | 1.384791 |
| C5 | H59 | 1.082258 |
| N6 | C9 | 1.346853 |
| N6 | C14 | 1.341399 |
| C7 | C9 | 1.492415 |
| C7 | H61 | 1.094765 |
| C7 | H8 | 1.091428 |
| C9 | C10 | 1.386584 |
| C10 | H11 | 1.081406 |
| C12 | C14 | 1.384679 |
| C12 | H13 | 1.081610 |
| C14 | C15 | 1.496161 |
| C15 | H17 | 1.092795 |
| C15 | H16 | 1.091639 |
| C18 | C23 | 1.530799 |
| C18 | C19 | 1.525946 |
| C18 | C27 | 1.523574 |
| C19 | H21 | 1.093103 |
| C19 | H22 | 1.088476 |
| C19 | H20 | 1.087201 |
| C23 | H25 | 1.092207 |
| C23 | H24 | 1.090392 |
| C23 | H26 | 1.089293 |
| C27 | H29 | 1.093016 |
| C27 | H30 | 1.090539 |
| C27 | H28 | 1.088309 |
| C31 | C36 | 1.529258 |
| C31 | C32 | 1.529030 |
| C31 | C40 | 1.527016 |
| C32 | H34 | 1.092283 |
| C32 | H35 | 1.090710 |
| C32 | H33 | 1.086919 |
| C36 | H38 | 1.092270 |
| C36 | H37 | 1.090197 |
| C36 | H39 | 1.084843 |
| C40 | H42 | 1.092107 |
| C40 | H43 | 1.091130 |
| C40 | H41 | 1.088970 |
| C45 | C46 | 1.527068 |
| C45 | C50 | 1.519891 |
| C45 | C54 | 1.517842 |
| C46 | H47 | 1.091134 |
| C46 | H48 | 1.089578 |
| C46 | H49 | 1.089470 |
| C50 | H53 | 1.092453 |
| C50 | H52 | 1.089795 |
| C50 | H51 | 1.088456 |
| C54 | H55 | 1.091259 |
| C54 | H57 | 1.090681 |
| C54 | H56 | 1.089585 |
| O62 | H64 | 0.977628 |
| O62 | H63 | 0.977395 |
| O65 | H80 | 0.983049 |
| O65 | H66 | 0.973387 |
| O67 | H68 | 0.972941 |
| O67 | H69 | 0.972273 |
| H70 | O81 | 0.971188 |
| O71 | H73 | 0.982694 |
| O71 | H72 | 0.973983 |
| O74 | H75 | 0.992833 |
| O74 | H76 | 0.961464 |
| O77 | H79 | 0.989938 |
| O77 | H78 | 0.961744 |
| O81 | H82 | 0.997977 |
| O83 | H84 | 0.962702 |
Solvation input
| CPCM Dielectric | -0.03566754Eh |
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 | -2015.83861163 | Eh |
| Nuclear Repulsion | 4951.15673993 | Eh |
| Electronic Energy | -6966.99535156 | Eh |
| One Electron Energy | -12659.51546803 | Eh |
| Two Electron Energy | 5692.52011647 | Eh |
| Potential Energy | -3965.46861032 | Eh |
| Kinetic Energy | 1949.62999868 | Eh |
| Virial Ratio | 2.03395958 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 48.55625 | -54.01236 | -5.45611 |
| y | 18.11036 | -16.68497 | 1.42539 |
| z | 29.56845 | -25.25213 | 4.31631 |
| μ [Debye] | 18.05060 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2015.83861163 | Eh |
| Final Single Point Energy | -2015.83861163 | |
| CPCM Dielectric | -0.03566754 | Eh |
| Nuclear Repulsion | 4951.15673993 | Eh |
Report data
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