GENERAL INFO
| Title: | /3h-ruphos/3h-ruphos-84-lig 3h-ruphos-84-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1136 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H43O2P |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C40 | 1.895926 |
| P1 | C23 | 1.886329 |
| P1 | C2 | 1.864802 |
| C2 | C3 | 1.412289 |
| C2 | C11 | 1.421989 |
| C3 | H10 | 1.099941 |
| C3 | C4 | 1.401651 |
| C4 | H5 | 1.101028 |
| C4 | C6 | 1.402828 |
| C6 | H7 | 1.100850 |
| C6 | C8 | 1.399664 |
| C8 | C11 | 1.411092 |
| C8 | H9 | 1.100277 |
| C11 | C12 | 1.493577 |
| C12 | C13 | 1.418735 |
| C12 | C21 | 1.417944 |
| C13 | C15 | 1.411747 |
| C13 | O14 | 1.358430 |
| O14 | C57 | 1.438777 |
| C15 | C17 | 1.399954 |
| C15 | H16 | 1.096736 |
| C17 | C19 | 1.400508 |
| C17 | H18 | 1.100755 |
| C19 | H20 | 1.096957 |
| C19 | C21 | 1.410761 |
| C21 | O22 | 1.365084 |
| O22 | C58 | 1.437450 |
| C23 | H36 | 1.113837 |
| C23 | C37 | 1.540336 |
| C23 | C24 | 1.539687 |
| C24 | H34 | 1.109444 |
| C24 | H35 | 1.112804 |
| C24 | C25 | 1.534217 |
| C25 | H26 | 1.110697 |
| C25 | C28 | 1.533714 |
| C25 | H27 | 1.113618 |
| C28 | C31 | 1.533563 |
| C28 | H29 | 1.110510 |
| C28 | H30 | 1.113680 |
| C31 | C37 | 1.535985 |
| C31 | H33 | 1.110663 |
| C31 | H32 | 1.113524 |
| C37 | H39 | 1.110009 |
| C37 | H38 | 1.114105 |
| C40 | H53 | 1.115590 |
| C40 | C54 | 1.534725 |
| C40 | C41 | 1.538499 |
| C41 | H52 | 1.110836 |
| C41 | H51 | 1.110143 |
| C41 | C42 | 1.534790 |
| C42 | C45 | 1.533866 |
| C42 | H44 | 1.113716 |
| C42 | H43 | 1.111581 |
| C45 | H46 | 1.110687 |
| C45 | H47 | 1.113966 |
| C45 | C48 | 1.533710 |
| C48 | H50 | 1.110899 |
| C48 | C54 | 1.537257 |
| C48 | H49 | 1.113804 |
| C54 | H56 | 1.110520 |
| C54 | H55 | 1.112151 |
| C57 | H61 | 1.114851 |
| C57 | C60 | 1.528329 |
| C57 | C59 | 1.523832 |
| C58 | H63 | 1.114533 |
| C58 | C64 | 1.523809 |
| C58 | C62 | 1.528220 |
| C59 | H65 | 1.107145 |
| C59 | H66 | 1.108139 |
| C59 | H67 | 1.107696 |
| C60 | H70 | 1.107547 |
| C60 | H68 | 1.106677 |
| C60 | H69 | 1.108659 |
| C62 | H72 | 1.107313 |
| C62 | H71 | 1.108846 |
| C62 | H73 | 1.108443 |
| C64 | H75 | 1.108548 |
| C64 | H74 | 1.107247 |
| C64 | H76 | 1.107642 |
Solvation input
| CPCM Dielectric | -0.01157343Eh |
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 | -1656.46967169 | Eh |
| Nuclear Repulsion | 3954.77264289 | Eh |
| Electronic Energy | -5611.24231458 | Eh |
| One Electron Energy | -10133.40915524 | Eh |
| Two Electron Energy | 4522.16684066 | Eh |
| Potential Energy | -3306.80819898 | Eh |
| Kinetic Energy | 1650.33852729 | Eh |
| Virial Ratio | 2.00371508 | |
| MP2 Energy | -1659.02946483 | Eh |
| Dispersion correction | -0.059041060 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.55039 | -10.83154 | -0.28114 |
| y | -14.36375 | 14.34559 | -0.01817 |
| z | 2.71313 | -2.39801 | 0.31511 |
| μ [Debye] | 1.07439 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1656.46967169 | Eh |
| CPCM Dielectric | -0.01157343 | Eh |
| Nuclear Repulsion | 3954.77264289 | Eh |
| MP2 Energy | -1659.02946483 | Eh |
| Dispersion correction | -0.059041060 | Eh |
Report data
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