GENERAL INFO
| Title: | /3i-pad3/3i-pad3-99-lig/3i-pad3-99-lig-orcasp 3i-pad3-99-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4506 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H45P |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C52 | 1.942089 |
| P1 | C27 | 1.942852 |
| P1 | C2 | 1.942727 |
| C2 | C16 | 1.548049 |
| C2 | C11 | 1.553160 |
| C2 | C3 | 1.558740 |
| C3 | H4 | 1.104290 |
| C3 | H5 | 1.110869 |
| C3 | C6 | 1.542350 |
| C6 | C17 | 1.540639 |
| C6 | H18 | 1.111241 |
| C6 | C7 | 1.536997 |
| C7 | H10 | 1.111743 |
| C7 | C9 | 1.537000 |
| C7 | H8 | 1.111215 |
| C9 | C14 | 1.539440 |
| C9 | C11 | 1.543241 |
| C9 | H15 | 1.111347 |
| C11 | H12 | 1.111099 |
| C11 | H13 | 1.106703 |
| C14 | C19 | 1.539049 |
| C14 | H25 | 1.111787 |
| C14 | H26 | 1.111579 |
| C16 | H23 | 1.108498 |
| C16 | C19 | 1.544842 |
| C16 | H22 | 1.107599 |
| C17 | H20 | 1.111598 |
| C17 | H21 | 1.111858 |
| C17 | C19 | 1.540254 |
| C19 | H24 | 1.111419 |
| C27 | C49 | 1.558647 |
| C27 | C46 | 1.552983 |
| C27 | C28 | 1.547961 |
| C28 | H30 | 1.107695 |
| C28 | C31 | 1.544949 |
| C28 | H29 | 1.108352 |
| C31 | C33 | 1.539024 |
| C31 | H32 | 1.111430 |
| C31 | C43 | 1.540147 |
| C33 | H34 | 1.111556 |
| C33 | C36 | 1.539510 |
| C33 | H35 | 1.111801 |
| C36 | H37 | 1.111339 |
| C36 | C38 | 1.537016 |
| C36 | C46 | 1.543264 |
| C38 | H42 | 1.111748 |
| C38 | H41 | 1.111209 |
| C38 | C39 | 1.536958 |
| C39 | H40 | 1.111236 |
| C39 | C49 | 1.542485 |
| C39 | C43 | 1.540637 |
| C43 | H44 | 1.111860 |
| C43 | H45 | 1.111603 |
| C46 | H47 | 1.106639 |
| C46 | H48 | 1.111085 |
| C49 | H51 | 1.110858 |
| C49 | H50 | 1.104243 |
| C52 | C53 | 1.553111 |
| C52 | C74 | 1.548065 |
| C52 | C71 | 1.558777 |
| C53 | H55 | 1.106737 |
| C53 | C56 | 1.543214 |
| C53 | H54 | 1.111131 |
| C56 | H57 | 1.111333 |
| C56 | C68 | 1.539569 |
| C56 | C58 | 1.537072 |
| C58 | C61 | 1.536919 |
| C58 | H59 | 1.111737 |
| C58 | H60 | 1.111209 |
| C61 | C63 | 1.540551 |
| C61 | C71 | 1.542435 |
| C61 | H62 | 1.111245 |
| C63 | C64 | 1.540179 |
| C63 | H67 | 1.111608 |
| C63 | H66 | 1.111842 |
| C64 | C74 | 1.544695 |
| C64 | H65 | 1.111428 |
| C64 | C68 | 1.538998 |
| C68 | H70 | 1.111568 |
| C68 | H69 | 1.111799 |
| C71 | H73 | 1.104244 |
| C71 | H72 | 1.110866 |
| C74 | H75 | 1.108342 |
| C74 | H76 | 1.107603 |
Solvation input
| CPCM Dielectric | -0.00516688Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| P | 2.1200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1507.54893265 | Eh |
| Nuclear Repulsion | 3756.60056277 | Eh |
| Electronic Energy | -5264.14949543 | Eh |
| One Electron Energy | -9531.51155090 | Eh |
| Two Electron Energy | 4267.36205547 | Eh |
| Potential Energy | -3009.47653798 | Eh |
| Kinetic Energy | 1501.92760532 | Eh |
| Virial Ratio | 2.00374274 | |
| MP2 Energy | -1509.93703775 | Eh |
| Dispersion correction | -0.065743611 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.69867 | 2.37932 | -0.31935 |
| y | 4.23979 | -3.74408 | 0.49571 |
| z | 2.95199 | -2.60617 | 0.34582 |
| μ [Debye] | 1.73755 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1507.54893265 | Eh |
| CPCM Dielectric | -0.00516688 | Eh |
| Nuclear Repulsion | 3756.60056277 | Eh |
| MP2 Energy | -1509.93703775 | Eh |
| Dispersion correction | -0.065743611 | Eh |
Report data
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