GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6ome13-t1/3t-tbujohnphos-6ome13-t1-orcasp 3t_tbujohnphos_6ome13_t1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5280 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.986666 |
| Pd1 | O4 | 2.093189 |
| Pd1 | C9 | 2.305145 |
| Pd1 | P27 | 2.333057 |
| O2 | H3 | 0.979206 |
| O4 | H6 | 0.981711 |
| O4 | B7 | 1.572423 |
| O5 | B7 | 1.453321 |
| O5 | H25 | 0.972014 |
| B7 | O8 | 1.440398 |
| B7 | C9 | 1.649036 |
| O8 | H26 | 0.973374 |
| C9 | C10 | 1.417601 |
| C9 | C11 | 1.442075 |
| C10 | C14 | 1.437601 |
| C10 | H21 | 1.102109 |
| C11 | H19 | 1.100416 |
| C11 | C12 | 1.379326 |
| C12 | C13 | 1.436968 |
| C12 | H20 | 1.102159 |
| C13 | C18 | 1.423705 |
| C13 | C14 | 1.437711 |
| C14 | C15 | 1.423282 |
| C15 | H23 | 1.100041 |
| C15 | C16 | 1.384006 |
| C16 | H24 | 1.099544 |
| C16 | C17 | 1.425529 |
| C17 | C18 | 1.396689 |
| C17 | O75 | 1.360357 |
| C18 | H22 | 1.098454 |
| P27 | C28 | 1.860299 |
| P27 | C62 | 1.940121 |
| P27 | C49 | 1.922349 |
| C28 | C37 | 1.427195 |
| C28 | C29 | 1.415771 |
| C29 | C31 | 1.398904 |
| C29 | H30 | 1.096038 |
| C31 | H32 | 1.100285 |
| C31 | C33 | 1.400971 |
| C33 | C35 | 1.397248 |
| C33 | H34 | 1.100442 |
| C35 | C37 | 1.417257 |
| C35 | H36 | 1.100186 |
| C37 | C38 | 1.491073 |
| C38 | C39 | 1.411573 |
| C38 | C47 | 1.415469 |
| C39 | H40 | 1.095325 |
| C39 | C41 | 1.403441 |
| C41 | H42 | 1.099978 |
| C41 | C43 | 1.402675 |
| C43 | H46 | 1.100705 |
| C43 | C44 | 1.404333 |
| C44 | H45 | 1.099909 |
| C44 | C47 | 1.403921 |
| C47 | H48 | 1.101191 |
| C49 | C54 | 1.537730 |
| C49 | C58 | 1.540868 |
| C49 | C50 | 1.540606 |
| C50 | H52 | 1.110848 |
| C50 | H53 | 1.107642 |
| C50 | H51 | 1.109516 |
| C54 | H56 | 1.104361 |
| C54 | H55 | 1.110981 |
| C54 | H57 | 1.106911 |
| C58 | H59 | 1.111033 |
| C58 | H61 | 1.106966 |
| C58 | H60 | 1.108832 |
| C62 | C67 | 1.545608 |
| C62 | C71 | 1.538914 |
| C62 | C63 | 1.540505 |
| C63 | H64 | 1.110854 |
| C63 | H65 | 1.106958 |
| C63 | H66 | 1.106400 |
| C67 | H68 | 1.111277 |
| C67 | H70 | 1.107356 |
| C67 | H69 | 1.106493 |
| C71 | H72 | 1.105932 |
| C71 | H73 | 1.110676 |
| C71 | H74 | 1.106522 |
| O75 | C76 | 1.414736 |
| C76 | H77 | 1.113325 |
| C76 | H78 | 1.105706 |
| C76 | H79 | 1.113377 |
Solvation input
| CPCM Dielectric | -0.01789815Eh |
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 | -2070.26296099 | Eh |
| Nuclear Repulsion | 5480.41033097 | Eh |
| Electronic Energy | -7550.67329195 | Eh |
| One Electron Energy | -13801.14408230 | Eh |
| Two Electron Energy | 6250.47079034 | Eh |
| Potential Energy | -4054.13945636 | Eh |
| Kinetic Energy | 1983.87649537 | Eh |
| Virial Ratio | 2.04354428 | |
| MP2 Energy | -2073.5437399 | Eh |
| Dispersion correction | -0.078988149 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.64093 | -23.43796 | 1.20297 |
| y | 18.65160 | -18.23348 | 0.41812 |
| z | 22.57383 | -21.85320 | 0.72063 |
| μ [Debye] | 3.71944 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2070.26296099 | Eh |
| CPCM Dielectric | -0.01789815 | Eh |
| Nuclear Repulsion | 5480.41033097 | Eh |
| MP2 Energy | -2073.5437399 | Eh |
| Dispersion correction | -0.078988149 | Eh |
Report data
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