GENERAL INFO
| Title: | /3p-sphos/3p-sphos-99-lig/3p-sphos-99-lig-orcasp 3p-sphos-99-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4048 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H35O2P |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C23 | 1.895399 |
| P1 | C40 | 1.882785 |
| P1 | C2 | 1.865890 |
| C2 | C11 | 1.422533 |
| C2 | C3 | 1.411231 |
| C3 | H10 | 1.100062 |
| C3 | C4 | 1.402311 |
| C4 | C6 | 1.402679 |
| C4 | H5 | 1.101013 |
| C6 | C8 | 1.400271 |
| C6 | H7 | 1.100812 |
| C8 | C11 | 1.410068 |
| C8 | H9 | 1.100084 |
| C11 | C12 | 1.491871 |
| C12 | C21 | 1.417155 |
| C12 | C13 | 1.415755 |
| C13 | O14 | 1.366241 |
| C13 | C15 | 1.410451 |
| O14 | C57 | 1.413125 |
| C15 | H16 | 1.097029 |
| C15 | C17 | 1.400968 |
| C17 | H18 | 1.100704 |
| C17 | C19 | 1.400551 |
| C19 | C21 | 1.409747 |
| C19 | H20 | 1.097039 |
| C21 | O22 | 1.360832 |
| O22 | C58 | 1.413130 |
| C23 | C24 | 1.534771 |
| C23 | H36 | 1.115652 |
| C23 | C37 | 1.539548 |
| C24 | C25 | 1.537208 |
| C24 | H34 | 1.110504 |
| C24 | H35 | 1.112000 |
| C25 | H27 | 1.113789 |
| C25 | C28 | 1.533816 |
| C25 | H26 | 1.110891 |
| C28 | H30 | 1.113598 |
| C28 | H29 | 1.110665 |
| C28 | C31 | 1.533848 |
| C31 | C37 | 1.534813 |
| C31 | H33 | 1.111421 |
| C31 | H32 | 1.113791 |
| C37 | H39 | 1.110333 |
| C37 | H38 | 1.111704 |
| C40 | H53 | 1.113711 |
| C40 | C41 | 1.539899 |
| C40 | C54 | 1.540329 |
| C41 | C42 | 1.535946 |
| C41 | H51 | 1.110077 |
| C41 | H52 | 1.114071 |
| C42 | H44 | 1.113531 |
| C42 | H43 | 1.110670 |
| C42 | C45 | 1.533660 |
| C45 | C48 | 1.533903 |
| C45 | H46 | 1.110530 |
| C45 | H47 | 1.113705 |
| C48 | H49 | 1.113568 |
| C48 | C54 | 1.534399 |
| C48 | H50 | 1.110713 |
| C54 | H55 | 1.113546 |
| C54 | H56 | 1.109728 |
| C57 | H61 | 1.105955 |
| C57 | H59 | 1.113493 |
| C57 | H60 | 1.113207 |
| C58 | H64 | 1.113350 |
| C58 | H63 | 1.105877 |
| C58 | H62 | 1.112610 |
Solvation input
| CPCM Dielectric | -0.01090686Eh |
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 | -1499.74414750 | Eh |
| Nuclear Repulsion | 3183.02713662 | Eh |
| Electronic Energy | -4682.77128412 | Eh |
| One Electron Energy | -8382.30877028 | Eh |
| Two Electron Energy | 3699.53748616 | Eh |
| Potential Energy | -2994.09725359 | Eh |
| Kinetic Energy | 1494.35310609 | Eh |
| Virial Ratio | 2.00360761 | |
| MP2 Energy | -1501.97975421 | Eh |
| Dispersion correction | -0.050506436 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.03877 | -17.91842 | 0.12035 |
| y | -16.13792 | 16.02571 | -0.11221 |
| z | -4.48903 | 4.92031 | 0.43128 |
| μ [Debye] | 1.17330 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1499.7441475 | Eh |
| CPCM Dielectric | -0.01090686 | Eh |
| Nuclear Repulsion | 3183.02713662 | Eh |
| MP2 Energy | -1501.97975421 | Eh |
| Dispersion correction | -0.050506436 | Eh |
Report data
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