GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6cn15-t2/3t-tbujohnphos-6cn15-t2-orcasp 3t_tbujohnphos_6cn15_t2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5350 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H37BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.014089 |
| Pd1 | O2 | 1.986241 |
| Pd1 | O4 | 2.198184 |
| Pd1 | P27 | 2.482929 |
| O2 | H3 | 0.977562 |
| O4 | H6 | 0.985357 |
| O4 | B7 | 1.397395 |
| O5 | B7 | 1.360754 |
| O5 | H26 | 0.984755 |
| B7 | O8 | 1.369362 |
| O8 | H25 | 0.973737 |
| C9 | C10 | 1.399336 |
| C9 | C11 | 1.432584 |
| C10 | C14 | 1.427568 |
| C10 | H21 | 1.102566 |
| C11 | H19 | 1.100074 |
| C11 | C12 | 1.385639 |
| C12 | C13 | 1.427432 |
| C12 | H20 | 1.102129 |
| C13 | C18 | 1.419139 |
| C13 | C14 | 1.442570 |
| C14 | C15 | 1.427019 |
| C15 | H23 | 1.101049 |
| C15 | C16 | 1.382968 |
| C16 | H24 | 1.099195 |
| C16 | C17 | 1.432318 |
| C17 | C75 | 1.433178 |
| C17 | C18 | 1.399095 |
| C18 | H22 | 1.100214 |
| P27 | C49 | 1.939481 |
| P27 | C62 | 1.924225 |
| P27 | C28 | 1.868138 |
| C28 | C47 | 1.415611 |
| C28 | C29 | 1.426713 |
| C29 | C41 | 1.417583 |
| C29 | C30 | 1.489866 |
| C30 | C39 | 1.418466 |
| C30 | C31 | 1.413283 |
| C31 | H38 | 1.096756 |
| C31 | C32 | 1.404458 |
| C32 | C34 | 1.403062 |
| C32 | H33 | 1.099838 |
| C34 | C36 | 1.404305 |
| C34 | H35 | 1.100227 |
| C36 | H37 | 1.100402 |
| C36 | C39 | 1.405714 |
| C39 | H40 | 1.101502 |
| C41 | C43 | 1.397087 |
| C41 | H42 | 1.100236 |
| C43 | H44 | 1.100418 |
| C43 | C45 | 1.401143 |
| C45 | H46 | 1.100384 |
| C45 | C47 | 1.399319 |
| C47 | H48 | 1.095231 |
| C49 | C58 | 1.537229 |
| C49 | C54 | 1.540488 |
| C49 | C50 | 1.543967 |
| C50 | H52 | 1.111125 |
| C50 | H51 | 1.107566 |
| C50 | H53 | 1.106267 |
| C54 | H56 | 1.106401 |
| C54 | H57 | 1.110717 |
| C54 | H55 | 1.106689 |
| C58 | H59 | 1.111259 |
| C58 | H61 | 1.106028 |
| C58 | H60 | 1.106137 |
| C62 | C63 | 1.541227 |
| C62 | C67 | 1.536385 |
| C62 | C71 | 1.542103 |
| C63 | H65 | 1.111158 |
| C63 | H64 | 1.107646 |
| C63 | H66 | 1.108623 |
| C67 | H68 | 1.106689 |
| C67 | H70 | 1.111125 |
| C67 | H69 | 1.105659 |
| C71 | H74 | 1.110079 |
| C71 | H73 | 1.108854 |
| C71 | H72 | 1.111030 |
| C75 | N76 | 1.174931 |
Solvation input
| CPCM Dielectric | -0.02013959Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2048.06030699 | Eh |
| Nuclear Repulsion | 5159.98427813 | Eh |
| Electronic Energy | -7208.04458511 | Eh |
| One Electron Energy | -13125.39320027 | Eh |
| Two Electron Energy | 5917.34861516 | Eh |
| Potential Energy | -4009.74511245 | Eh |
| Kinetic Energy | 1961.68480547 | Eh |
| Virial Ratio | 2.04403128 | |
| MP2 Energy | -2051.29446733 | Eh |
| Dispersion correction | -0.075525219 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.31040 | -35.40395 | 4.90645 |
| y | 5.47137 | -4.16321 | 1.30816 |
| z | -19.09667 | 18.27797 | -0.81870 |
| μ [Debye] | 13.07355 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2048.06030699 | Eh |
| CPCM Dielectric | -0.02013959 | Eh |
| Nuclear Repulsion | 5159.98427813 | Eh |
| MP2 Energy | -2051.29446733 | Eh |
| Dispersion correction | -0.075525219 | Eh |
Report data
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