GENERAL INFO
| Title: | /3s-brettphos/3s-brettphos-99-lig/3s-brettphos-99-lig-orcasp 3s-brettphos-99-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3862 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H53O2P |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C23 | 1.908803 |
| P1 | C40 | 1.897925 |
| P1 | C2 | 1.864909 |
| C2 | C3 | 1.424749 |
| C2 | C11 | 1.416804 |
| C3 | O10 | 1.369560 |
| C3 | C4 | 1.402359 |
| C4 | H5 | 1.097918 |
| C4 | C6 | 1.404591 |
| C6 | H7 | 1.097829 |
| C6 | C8 | 1.401554 |
| C8 | O9 | 1.370278 |
| C8 | C11 | 1.424057 |
| O9 | C85 | 1.412724 |
| O10 | C84 | 1.412149 |
| C11 | C12 | 1.504015 |
| C12 | C13 | 1.418837 |
| C12 | C21 | 1.420577 |
| C13 | C15 | 1.407252 |
| C13 | C14 | 1.524876 |
| C14 | H58 | 1.109791 |
| C14 | C57 | 1.540000 |
| C14 | C59 | 1.536706 |
| C15 | H16 | 1.101846 |
| C15 | C17 | 1.402289 |
| C17 | C18 | 1.522071 |
| C17 | C19 | 1.405558 |
| C18 | H76 | 1.112344 |
| C18 | C75 | 1.537695 |
| C18 | C77 | 1.538384 |
| C19 | H20 | 1.101087 |
| C19 | C21 | 1.404044 |
| C21 | C22 | 1.524079 |
| C22 | H68 | 1.109087 |
| C22 | C66 | 1.539951 |
| C22 | C67 | 1.535589 |
| C23 | H36 | 1.113745 |
| C23 | C37 | 1.542922 |
| C23 | C24 | 1.536439 |
| C24 | C25 | 1.536223 |
| C24 | H35 | 1.109732 |
| C24 | H34 | 1.106126 |
| C25 | H27 | 1.113940 |
| C25 | H26 | 1.111024 |
| C25 | C28 | 1.533238 |
| C28 | H29 | 1.110638 |
| C28 | C31 | 1.533165 |
| C28 | H30 | 1.113572 |
| C31 | H33 | 1.110689 |
| C31 | H32 | 1.113818 |
| C31 | C37 | 1.534506 |
| C37 | H38 | 1.113461 |
| C37 | H39 | 1.110305 |
| C40 | C41 | 1.540139 |
| C40 | C54 | 1.535684 |
| C40 | H53 | 1.110010 |
| C41 | H51 | 1.110451 |
| C41 | H52 | 1.113736 |
| C41 | C42 | 1.536057 |
| C42 | C45 | 1.533460 |
| C42 | H44 | 1.113568 |
| C42 | H43 | 1.110701 |
| C45 | H46 | 1.110649 |
| C45 | H47 | 1.113577 |
| C45 | C48 | 1.533575 |
| C48 | C54 | 1.535266 |
| C48 | H49 | 1.113824 |
| C48 | H50 | 1.110876 |
| C54 | H55 | 1.111191 |
| C54 | H56 | 1.109304 |
| C57 | H64 | 1.110363 |
| C57 | H63 | 1.110031 |
| C57 | H65 | 1.106688 |
| C59 | H61 | 1.109469 |
| C59 | H60 | 1.108407 |
| C59 | H62 | 1.109471 |
| C66 | H72 | 1.107129 |
| C66 | H73 | 1.110481 |
| C66 | H74 | 1.110044 |
| C67 | H71 | 1.108511 |
| C67 | H70 | 1.109698 |
| C67 | H69 | 1.109387 |
| C75 | H79 | 1.108371 |
| C75 | H80 | 1.109709 |
| C75 | H78 | 1.109930 |
| C77 | H83 | 1.109960 |
| C77 | H82 | 1.108242 |
| C77 | H81 | 1.109831 |
| C84 | H86 | 1.106037 |
| C84 | H87 | 1.113630 |
| C84 | H88 | 1.113511 |
| C85 | H90 | 1.113782 |
| C85 | H89 | 1.105799 |
| C85 | H91 | 1.113826 |
Solvation input
| CPCM Dielectric | -0.01227428Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| P | 2.1200 |
| C | 1.8500 |
| H | 1.2000 |
| O | 2.2940 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1852.33373343 | Eh |
| Nuclear Repulsion | 5020.17638879 | Eh |
| Electronic Energy | -6872.51012222 | Eh |
| One Electron Energy | -12523.77637535 | Eh |
| Two Electron Energy | 5651.26625313 | Eh |
| Potential Energy | -3697.63813697 | Eh |
| Kinetic Energy | 1845.30440354 | Eh |
| Virial Ratio | 2.00380931 | |
| MP2 Energy | -1855.30450714 | Eh |
| Dispersion correction | -0.071399079 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.90029 | 1.75555 | 0.85525 |
| y | -0.06104 | 0.04741 | -0.01363 |
| z | 13.30401 | -14.87556 | -1.57155 |
| μ [Debye] | 4.54791 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1852.33373343 | Eh |
| CPCM Dielectric | -0.01227428 | Eh |
| Nuclear Repulsion | 5020.17638879 | Eh |
| MP2 Energy | -1855.30450714 | Eh |
| Dispersion correction | -0.071399079 | Eh |
Report data
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