GENERAL INFO
| Title: | /9d-mejohnphos/9d-mejohnphos-06-c2-h2o 9d-mejohnphos-06-c2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/518 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H28BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.210541 |
| Pd1 | O2 | 2.163807 |
| Pd1 | P31 | 2.217256 |
| Pd1 | C12 | 1.981701 |
| O2 | B4 | 1.537951 |
| O2 | H3 | 0.975916 |
| B4 | O5 | 1.433420 |
| B4 | O6 | 1.452465 |
| B4 | O7 | 1.534987 |
| O5 | H29 | 0.971812 |
| O6 | H30 | 0.972723 |
| O7 | H8 | 0.979565 |
| O9 | H10 | 0.984635 |
| O9 | H11 | 0.982308 |
| C12 | C13 | 1.391879 |
| C12 | C14 | 1.431785 |
| C13 | C17 | 1.427522 |
| C13 | H24 | 1.101042 |
| C14 | H22 | 1.101835 |
| C14 | C15 | 1.388199 |
| C15 | H23 | 1.102096 |
| C15 | C16 | 1.426219 |
| C16 | C17 | 1.442665 |
| C16 | C21 | 1.425419 |
| C17 | C18 | 1.426515 |
| C18 | C19 | 1.387313 |
| C18 | H27 | 1.101700 |
| C19 | C20 | 1.421744 |
| C19 | H28 | 1.100884 |
| C20 | H25 | 1.100631 |
| C20 | C21 | 1.387669 |
| C21 | H26 | 1.101628 |
| P31 | C53 | 1.839396 |
| P31 | C57 | 1.832267 |
| P31 | C32 | 1.843415 |
| C32 | C33 | 1.423589 |
| C32 | C51 | 1.409860 |
| C33 | C40 | 1.496608 |
| C33 | C34 | 1.408955 |
| C34 | C36 | 1.402626 |
| C34 | H35 | 1.100616 |
| C36 | H37 | 1.100442 |
| C36 | C38 | 1.401488 |
| C38 | C51 | 1.401988 |
| C38 | H39 | 1.100257 |
| C40 | C41 | 1.413658 |
| C40 | C49 | 1.409633 |
| C41 | H48 | 1.099697 |
| C41 | C42 | 1.403255 |
| C42 | C44 | 1.405013 |
| C42 | H43 | 1.099025 |
| C44 | H45 | 1.099956 |
| C44 | C46 | 1.405327 |
| C46 | C49 | 1.405026 |
| C46 | H47 | 1.100573 |
| C49 | H50 | 1.100768 |
| C51 | H52 | 1.098836 |
| C53 | H55 | 1.107645 |
| C53 | H54 | 1.104670 |
| C53 | H56 | 1.107762 |
| C57 | H60 | 1.107797 |
| C57 | H59 | 1.105654 |
| C57 | H58 | 1.107895 |
Solvation input
| CPCM Dielectric | -0.01687142Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1797.31986949 | Eh |
| Nuclear Repulsion | 3915.66060294 | Eh |
| Electronic Energy | -5712.98047243 | Eh |
| One Electron Energy | -10309.65271268 | Eh |
| Two Electron Energy | 4596.67224025 | Eh |
| Potential Energy | -3509.51613398 | Eh |
| Kinetic Energy | 1712.19626449 | Eh |
| Virial Ratio | 2.04971603 | |
| MP2 Energy | -1800.03908768 | Eh |
| Dispersion correction | -0.060094381 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -54.38039 | 53.61415 | -0.76624 |
| y | -63.14960 | 61.04537 | -2.10422 |
| z | 6.24761 | -6.48933 | -0.24172 |
| μ [Debye] | 5.72515 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.31986949 | Eh |
| CPCM Dielectric | -0.01687142 | Eh |
| Nuclear Repulsion | 3915.66060294 | Eh |
| MP2 Energy | -1800.03908768 | Eh |
| Dispersion correction | -0.060094381 | Eh |
Report data
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