GENERAL INFO
| Title: | /Orca TS1CEXP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194858 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C20H53N2O9PRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.314928 |
| Ru1 | N3 | 2.204062 |
| Ru1 | N6 | 2.154866 |
| Ru1 | H62 | 1.920012 |
| Ru1 | C58 | 1.817731 |
| Ru1 | H60 | 1.593916 |
| P2 | C18 | 1.892495 |
| P2 | C31 | 1.885176 |
| P2 | C7 | 1.853102 |
| N3 | C45 | 1.485962 |
| N3 | C15 | 1.464379 |
| O4 | C58 | 1.171483 |
| C5 | C10 | 1.385876 |
| C5 | C12 | 1.384976 |
| C5 | H59 | 1.082614 |
| N6 | C9 | 1.342551 |
| N6 | C14 | 1.340707 |
| C7 | C9 | 1.493735 |
| C7 | H63 | 1.094747 |
| C7 | H8 | 1.091314 |
| C9 | C10 | 1.386434 |
| C10 | H11 | 1.081425 |
| C12 | C14 | 1.385599 |
| C12 | H13 | 1.081713 |
| C14 | C15 | 1.499043 |
| C15 | H17 | 1.101064 |
| C15 | H16 | 1.093624 |
| C18 | C23 | 1.531364 |
| C18 | C19 | 1.527921 |
| C18 | C27 | 1.524693 |
| C19 | H21 | 1.091978 |
| C19 | H20 | 1.090674 |
| C19 | H22 | 1.088090 |
| C23 | H25 | 1.091509 |
| C23 | H26 | 1.090673 |
| C23 | H24 | 1.090401 |
| C27 | H29 | 1.092538 |
| C27 | H30 | 1.090515 |
| C27 | H28 | 1.088644 |
| C31 | C32 | 1.529187 |
| C31 | C36 | 1.528531 |
| C31 | C40 | 1.526517 |
| C32 | H34 | 1.092106 |
| C32 | H35 | 1.090676 |
| C32 | H33 | 1.088040 |
| C36 | H38 | 1.092138 |
| C36 | H37 | 1.089569 |
| C36 | H39 | 1.085812 |
| C40 | H42 | 1.091885 |
| C40 | H43 | 1.090825 |
| C40 | H41 | 1.088889 |
| H44 | O65 | 1.117020 |
| C45 | C46 | 1.534060 |
| C45 | C54 | 1.526351 |
| C45 | C50 | 1.523378 |
| C46 | H47 | 1.090673 |
| C46 | H48 | 1.090618 |
| C46 | H49 | 1.089880 |
| C50 | H53 | 1.092170 |
| C50 | H52 | 1.090722 |
| C50 | H51 | 1.089316 |
| C54 | H55 | 1.091994 |
| C54 | H56 | 1.091574 |
| C54 | H57 | 1.091492 |
| H64 | O65 | 0.970030 |
| O66 | H69 | 0.978110 |
| O66 | H73 | 0.962098 |
| O67 | H77 | 0.979643 |
| O67 | H68 | 0.977995 |
| O70 | H72 | 0.984693 |
| O70 | H71 | 0.972751 |
| H74 | O75 | 0.984306 |
| O75 | H76 | 0.969511 |
| O78 | H80 | 0.987699 |
| O78 | H79 | 0.970044 |
| O81 | H83 | 0.979810 |
| O81 | H82 | 0.965022 |
| O84 | H86 | 0.994862 |
| O84 | H85 | 0.962267 |
Solvation input
| CPCM Dielectric | -0.03598922Eh |
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 | -2016.97741780 | Eh |
| Nuclear Repulsion | 4871.87182873 | Eh |
| Electronic Energy | -6888.84924653 | Eh |
| One Electron Energy | -12500.80506846 | Eh |
| Two Electron Energy | 5611.95582193 | Eh |
| Potential Energy | -3967.62868934 | Eh |
| Kinetic Energy | 1950.65127154 | Eh |
| Virial Ratio | 2.03400205 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 46.27428 | -49.73599 | -3.46171 |
| y | -24.15675 | 31.20395 | 7.04720 |
| z | 24.73661 | -25.13191 | -0.39530 |
| μ [Debye] | 19.98228 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2016.9774178 | Eh |
| CPCM Dielectric | -0.03598922 | Eh |
| Nuclear Repulsion | 4871.87182873 | Eh |
Report data
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