GENERAL INFO
| Title: | /3x-tbubrettphos/3x-tbubrettphos-99-lig/3x-tbubrettphos-99-lig-orcasp 3x-tbubrettphos-99-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3410 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H49O2P |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C58 | 1.946276 |
| P1 | C71 | 1.922266 |
| P1 | C2 | 1.880401 |
| C2 | C19 | 1.425832 |
| C2 | C3 | 1.425823 |
| C3 | C4 | 1.403000 |
| C3 | O14 | 1.367293 |
| C4 | H5 | 1.097613 |
| C4 | C6 | 1.401554 |
| C6 | C8 | 1.400728 |
| C6 | H7 | 1.097669 |
| C8 | C19 | 1.424813 |
| C8 | O9 | 1.371241 |
| O9 | C10 | 1.413084 |
| C10 | H12 | 1.113871 |
| C10 | H13 | 1.105790 |
| C10 | H11 | 1.113538 |
| O14 | C15 | 1.411729 |
| C15 | H16 | 1.106451 |
| C15 | H17 | 1.113264 |
| C15 | H18 | 1.113620 |
| C19 | C20 | 1.507130 |
| C20 | C47 | 1.424025 |
| C20 | C21 | 1.421619 |
| C21 | C22 | 1.522534 |
| C21 | C32 | 1.403388 |
| C22 | C28 | 1.533944 |
| C22 | C23 | 1.540401 |
| C22 | H27 | 1.108645 |
| C23 | H26 | 1.110425 |
| C23 | H25 | 1.106914 |
| C23 | H24 | 1.110083 |
| C28 | H30 | 1.109726 |
| C28 | H31 | 1.107756 |
| C28 | H29 | 1.109402 |
| C32 | H33 | 1.100771 |
| C32 | C34 | 1.405013 |
| C34 | C35 | 1.401906 |
| C34 | C37 | 1.521907 |
| C35 | H36 | 1.101286 |
| C35 | C47 | 1.408412 |
| C37 | C39 | 1.538372 |
| C37 | H38 | 1.112348 |
| C37 | C43 | 1.537724 |
| C39 | H41 | 1.109816 |
| C39 | H42 | 1.108318 |
| C39 | H40 | 1.109936 |
| C43 | H44 | 1.109689 |
| C43 | H46 | 1.109897 |
| C43 | H45 | 1.108364 |
| C47 | C48 | 1.529467 |
| C48 | H49 | 1.110834 |
| C48 | C54 | 1.538603 |
| C48 | C50 | 1.542252 |
| C50 | H51 | 1.109921 |
| C50 | H52 | 1.110226 |
| C50 | H53 | 1.103766 |
| C54 | H57 | 1.109126 |
| C54 | H55 | 1.109492 |
| C54 | H56 | 1.105669 |
| C58 | C59 | 1.546511 |
| C58 | C67 | 1.535869 |
| C58 | C63 | 1.538076 |
| C59 | H62 | 1.106775 |
| C59 | H61 | 1.107821 |
| C59 | H60 | 1.112006 |
| C63 | H66 | 1.108172 |
| C63 | H65 | 1.111737 |
| C63 | H64 | 1.105656 |
| C67 | H68 | 1.102076 |
| C67 | H70 | 1.107084 |
| C67 | H69 | 1.112613 |
| C71 | C76 | 1.536911 |
| C71 | C80 | 1.540071 |
| C71 | C72 | 1.534527 |
| C72 | H75 | 1.113107 |
| C72 | H73 | 1.103901 |
| C72 | H74 | 1.105971 |
| C76 | H79 | 1.108561 |
| C76 | H77 | 1.111826 |
| C76 | H78 | 1.106350 |
| C80 | H82 | 1.111561 |
| C80 | H83 | 1.107621 |
| C80 | H81 | 1.109257 |
Solvation input
| CPCM Dielectric | -0.01203858Eh |
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 | -1697.94931175 | Eh |
| Nuclear Repulsion | 4328.34567915 | Eh |
| Electronic Energy | -6026.29499090 | Eh |
| One Electron Energy | -10934.74115772 | Eh |
| Two Electron Energy | 4908.44616682 | Eh |
| Potential Energy | -3389.52112274 | Eh |
| Kinetic Energy | 1691.57181099 | Eh |
| Virial Ratio | 2.00377016 | |
| MP2 Energy | -1700.63633378 | Eh |
| Dispersion correction | -0.066446851 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.45548 | -4.50567 | -1.05019 |
| y | 13.29484 | -14.67395 | -1.37911 |
| z | 0.23560 | -0.33952 | -0.10392 |
| μ [Debye] | 4.41399 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1697.94931175 | Eh |
| CPCM Dielectric | -0.01203858 | Eh |
| Nuclear Repulsion | 4328.34567915 | Eh |
| MP2 Energy | -1700.63633378 | Eh |
| Dispersion correction | -0.066446851 | Eh |
Report data
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