GENERAL INFO
| Title: | /3i-xphos/3i-xphos-84-lig 3i-xphos-84-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1102 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C33H49P |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C40 | 1.882783 |
| P1 | C23 | 1.890348 |
| P1 | C2 | 1.863867 |
| C2 | C3 | 1.411068 |
| C2 | C11 | 1.426031 |
| C3 | H10 | 1.100076 |
| C3 | C4 | 1.403362 |
| C4 | H5 | 1.100878 |
| C4 | C6 | 1.401446 |
| C6 | H7 | 1.100584 |
| C6 | C8 | 1.402544 |
| C8 | H9 | 1.100593 |
| C8 | C11 | 1.409403 |
| C11 | C12 | 1.500244 |
| C12 | C21 | 1.422880 |
| C12 | C13 | 1.421481 |
| C13 | C15 | 1.408114 |
| C13 | C14 | 1.528065 |
| C14 | C59 | 1.536715 |
| C14 | H58 | 1.110847 |
| C14 | C57 | 1.540574 |
| C15 | H16 | 1.101513 |
| C15 | C17 | 1.403002 |
| C17 | C18 | 1.521994 |
| C17 | C19 | 1.406287 |
| C18 | H76 | 1.112290 |
| C18 | C77 | 1.538896 |
| C18 | C75 | 1.537225 |
| C19 | C21 | 1.403799 |
| C19 | H20 | 1.100823 |
| C21 | C22 | 1.525045 |
| C22 | C67 | 1.534283 |
| C22 | H68 | 1.108878 |
| C22 | C66 | 1.539607 |
| C23 | C24 | 1.540808 |
| C23 | C37 | 1.535013 |
| C23 | H36 | 1.112337 |
| C24 | C25 | 1.535488 |
| C24 | H34 | 1.110109 |
| C24 | H35 | 1.111893 |
| C25 | C28 | 1.534464 |
| C25 | H26 | 1.110465 |
| C25 | H27 | 1.113202 |
| C28 | H29 | 1.110457 |
| C28 | H30 | 1.113996 |
| C28 | C31 | 1.534504 |
| C31 | C37 | 1.536836 |
| C31 | H33 | 1.110730 |
| C31 | H32 | 1.113164 |
| C37 | H38 | 1.112909 |
| C37 | H39 | 1.110321 |
| C40 | C54 | 1.543435 |
| C40 | H53 | 1.113870 |
| C40 | C41 | 1.540869 |
| C41 | H51 | 1.108817 |
| C41 | H52 | 1.113783 |
| C41 | C42 | 1.535842 |
| C42 | C45 | 1.532954 |
| C42 | H44 | 1.113575 |
| C42 | H43 | 1.110555 |
| C45 | H46 | 1.110416 |
| C45 | H47 | 1.113453 |
| C45 | C48 | 1.533153 |
| C48 | H50 | 1.110480 |
| C48 | H49 | 1.113669 |
| C48 | C54 | 1.534415 |
| C54 | H56 | 1.109446 |
| C54 | H55 | 1.113756 |
| C57 | H65 | 1.106585 |
| C57 | H64 | 1.109951 |
| C57 | H63 | 1.109752 |
| C59 | H61 | 1.107625 |
| C59 | H62 | 1.109280 |
| C59 | H60 | 1.109076 |
| C66 | H72 | 1.110147 |
| C66 | H73 | 1.109835 |
| C66 | H74 | 1.108629 |
| C67 | H69 | 1.108298 |
| C67 | H70 | 1.109350 |
| C67 | H71 | 1.109952 |
| C75 | H78 | 1.109485 |
| C75 | H80 | 1.108338 |
| C75 | H79 | 1.109807 |
| C77 | H83 | 1.108522 |
| C77 | H82 | 1.109742 |
| C77 | H81 | 1.109912 |
Solvation input
| CPCM Dielectric | -0.00946043Eh |
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 | -1623.88608183 | Eh |
| Nuclear Repulsion | 4103.45237542 | Eh |
| Electronic Energy | -5727.33845726 | Eh |
| One Electron Energy | -10379.24847231 | Eh |
| Two Electron Energy | 4651.91001506 | Eh |
| Potential Energy | -3241.50768751 | Eh |
| Kinetic Energy | 1617.62160568 | Eh |
| Virial Ratio | 2.00387265 | |
| MP2 Energy | -1626.48675258 | Eh |
| Dispersion correction | -0.065553270 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.94677 | -0.40408 | 0.54269 |
| y | 1.74513 | -1.57298 | 0.17215 |
| z | 15.07876 | -15.21654 | -0.13778 |
| μ [Debye] | 1.48892 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1623.88608183 | Eh |
| CPCM Dielectric | -0.00946043 | Eh |
| Nuclear Repulsion | 4103.45237542 | Eh |
| MP2 Energy | -1626.48675258 | Eh |
| Dispersion correction | -0.065553270 | Eh |
Report data
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