GENERAL INFO
| Title: | /3p-me4tbuxphos/3p-me4tbuxphos-84-lig 3p-me4tbuxphos-84-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/750 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C33H53P |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C36 | 1.936080 |
| P1 | C23 | 1.938898 |
| P1 | C2 | 1.876912 |
| C2 | C21 | 1.418559 |
| C2 | C3 | 1.433384 |
| C3 | C15 | 1.415667 |
| C3 | C4 | 1.509463 |
| C4 | C13 | 1.431200 |
| C4 | C5 | 1.418524 |
| C5 | C6 | 1.407236 |
| C5 | C12 | 1.523186 |
| C6 | H7 | 1.102354 |
| C6 | C8 | 1.401381 |
| C8 | C9 | 1.521813 |
| C8 | C10 | 1.405470 |
| C9 | H81 | 1.112263 |
| C9 | C80 | 1.538456 |
| C9 | C79 | 1.537695 |
| C10 | C13 | 1.405980 |
| C10 | H11 | 1.100227 |
| C12 | C70 | 1.539218 |
| C12 | C71 | 1.537527 |
| C12 | H72 | 1.109327 |
| C13 | C14 | 1.532181 |
| C14 | C61 | 1.537575 |
| C14 | H63 | 1.109281 |
| C14 | C62 | 1.541065 |
| C15 | C17 | 1.421368 |
| C15 | C16 | 1.511687 |
| C16 | H58 | 1.111716 |
| C16 | H59 | 1.109099 |
| C16 | H60 | 1.104279 |
| C17 | C18 | 1.510325 |
| C17 | C19 | 1.414762 |
| C18 | H57 | 1.108078 |
| C18 | H55 | 1.104125 |
| C18 | H56 | 1.112351 |
| C19 | C21 | 1.422748 |
| C19 | C20 | 1.511258 |
| C20 | H52 | 1.103463 |
| C20 | H53 | 1.111082 |
| C20 | H54 | 1.110023 |
| C21 | C22 | 1.506225 |
| C22 | H50 | 1.112304 |
| C22 | H51 | 1.108144 |
| C22 | H49 | 1.099304 |
| C23 | C28 | 1.546188 |
| C23 | C32 | 1.533886 |
| C23 | C24 | 1.535284 |
| C24 | H26 | 1.106607 |
| C24 | H27 | 1.107252 |
| C24 | H25 | 1.112343 |
| C28 | H31 | 1.108311 |
| C28 | H30 | 1.108060 |
| C28 | H29 | 1.112212 |
| C32 | H35 | 1.111937 |
| C32 | H34 | 1.107692 |
| C32 | H33 | 1.106624 |
| C36 | C41 | 1.541476 |
| C36 | C45 | 1.535874 |
| C36 | C37 | 1.542592 |
| C37 | H38 | 1.108720 |
| C37 | H39 | 1.108243 |
| C37 | H40 | 1.111592 |
| C41 | H43 | 1.104980 |
| C41 | H42 | 1.111677 |
| C41 | H44 | 1.108714 |
| C45 | H46 | 1.104519 |
| C45 | H48 | 1.112650 |
| C45 | H47 | 1.104502 |
| C61 | H66 | 1.109750 |
| C61 | H65 | 1.107125 |
| C61 | H64 | 1.108852 |
| C62 | H68 | 1.109812 |
| C62 | H69 | 1.110123 |
| C62 | H67 | 1.104043 |
| C70 | H75 | 1.110061 |
| C70 | H73 | 1.109794 |
| C70 | H74 | 1.106932 |
| C71 | H78 | 1.109972 |
| C71 | H77 | 1.108144 |
| C71 | H76 | 1.109544 |
| C79 | H86 | 1.109615 |
| C79 | H85 | 1.109912 |
| C79 | H87 | 1.108374 |
| C80 | H82 | 1.110009 |
| C80 | H84 | 1.109747 |
| C80 | H83 | 1.108418 |
Solvation input
| CPCM Dielectric | -0.00942010Eh |
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 | -1626.19366490 | Eh |
| Nuclear Repulsion | 4305.91901502 | Eh |
| Electronic Energy | -5932.11267992 | Eh |
| One Electron Energy | -10786.91976992 | Eh |
| Two Electron Energy | 4854.80709000 | Eh |
| Potential Energy | -3246.05867136 | Eh |
| Kinetic Energy | 1619.86500645 | Eh |
| Virial Ratio | 2.00390690 | |
| MP2 Energy | -1628.84246592 | Eh |
| Dispersion correction | -0.071085663 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.02731 | -0.73004 | -0.70274 |
| y | -4.58395 | 4.99685 | 0.41290 |
| z | -4.21855 | 4.02549 | -0.19306 |
| μ [Debye] | 2.12905 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1626.1936649 | Eh |
| CPCM Dielectric | -0.0094201 | Eh |
| Nuclear Repulsion | 4305.91901502 | Eh |
| MP2 Energy | -1628.84246592 | Eh |
| Dispersion correction | -0.071085663 | Eh |
Report data
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