GENERAL INFO
| Title: | /3u-tbumephos/3u-tbumephos-99-lig/3u-tbumephos-99-lig-orcasp 3u-tbumephos-99-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3712 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C21H29P |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C15 | 1.929291 |
| P1 | C2 | 1.937889 |
| P1 | C28 | 1.863133 |
| C2 | C3 | 1.545364 |
| C2 | C7 | 1.536574 |
| C2 | C11 | 1.540545 |
| C3 | H5 | 1.108386 |
| C3 | H4 | 1.111769 |
| C3 | H6 | 1.107285 |
| C7 | H8 | 1.106913 |
| C7 | H10 | 1.106932 |
| C7 | H9 | 1.112349 |
| C11 | H14 | 1.106434 |
| C11 | H13 | 1.108009 |
| C11 | H12 | 1.111525 |
| C15 | C24 | 1.538648 |
| C15 | C20 | 1.534517 |
| C15 | C16 | 1.540992 |
| C16 | H19 | 1.108161 |
| C16 | H18 | 1.111690 |
| C16 | H17 | 1.107349 |
| C20 | H23 | 1.105099 |
| C20 | H22 | 1.112377 |
| C20 | H21 | 1.107638 |
| C24 | H25 | 1.111459 |
| C24 | H27 | 1.107794 |
| C24 | H26 | 1.109300 |
| C28 | C29 | 1.413680 |
| C28 | C37 | 1.425740 |
| C29 | C30 | 1.401211 |
| C29 | H36 | 1.098129 |
| C30 | C32 | 1.402275 |
| C30 | H31 | 1.100788 |
| C32 | C34 | 1.400164 |
| C32 | H33 | 1.100724 |
| C34 | H35 | 1.100824 |
| C34 | C37 | 1.413833 |
| C37 | C38 | 1.499343 |
| C38 | C39 | 1.420459 |
| C38 | C50 | 1.412100 |
| C39 | C40 | 1.504082 |
| C39 | C44 | 1.409455 |
| C40 | H43 | 1.107322 |
| C40 | H41 | 1.111988 |
| C40 | H42 | 1.107591 |
| C44 | H45 | 1.101813 |
| C44 | C46 | 1.401211 |
| C46 | H47 | 1.100736 |
| C46 | C48 | 1.402360 |
| C48 | C50 | 1.400607 |
| C48 | H49 | 1.100538 |
| C50 | H51 | 1.100906 |
Solvation input
| CPCM Dielectric | -0.00878706Eh |
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 | -1156.09120844 | Eh |
| Nuclear Repulsion | 2060.41012183 | Eh |
| Electronic Energy | -3216.50133027 | Eh |
| One Electron Energy | -5672.97323327 | Eh |
| Two Electron Energy | 2456.47190299 | Eh |
| Potential Energy | -2308.03058375 | Eh |
| Kinetic Energy | 1151.93937530 | Eh |
| Virial Ratio | 2.00360421 | |
| MP2 Energy | -1157.75402388 | Eh |
| Dispersion correction | -0.041486168 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.56357 | 12.66065 | 0.09707 |
| y | -16.20976 | 15.62905 | -0.58071 |
| z | -0.32106 | 0.60747 | 0.28642 |
| μ [Debye] | 1.66421 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1156.09120844 | Eh |
| CPCM Dielectric | -0.00878706 | Eh |
| Nuclear Repulsion | 2060.41012183 | Eh |
| MP2 Energy | -1157.75402388 | Eh |
| Dispersion correction | -0.041486168 | Eh |
Report data
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