GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cn17-ts-t2-t3/3h-ptbu3-6cn17-ts-t2-t3-orcasp 3h_ptbu3_6cn17_ts_t2_t3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5644 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C23H39BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.000873 |
| Pd1 | C12 | 2.016324 |
| Pd1 | P30 | 2.465109 |
| O2 | H3 | 0.977965 |
| O4 | H5 | 0.976236 |
| O4 | H6 | 0.983553 |
| O7 | H8 | 0.973970 |
| O7 | B9 | 1.388288 |
| B9 | O11 | 1.368955 |
| B9 | O10 | 1.371485 |
| O10 | H28 | 0.973699 |
| O11 | H29 | 0.995089 |
| C12 | C13 | 1.398392 |
| C12 | C14 | 1.431884 |
| C13 | H24 | 1.103926 |
| C13 | C17 | 1.428210 |
| C14 | H22 | 1.099932 |
| C14 | C15 | 1.386197 |
| C15 | H23 | 1.101846 |
| C15 | C16 | 1.427356 |
| C16 | C21 | 1.419633 |
| C16 | C17 | 1.442251 |
| C17 | C18 | 1.426703 |
| C18 | C19 | 1.382920 |
| C18 | H26 | 1.101174 |
| C19 | H27 | 1.099153 |
| C19 | C20 | 1.432243 |
| C20 | C70 | 1.433483 |
| C20 | C21 | 1.398742 |
| C21 | H25 | 1.100104 |
| P30 | C31 | 1.939197 |
| P30 | C57 | 1.941489 |
| P30 | C44 | 1.941288 |
| C31 | C36 | 1.538773 |
| C31 | C40 | 1.541338 |
| C31 | C32 | 1.544427 |
| C32 | H35 | 1.102599 |
| C32 | H34 | 1.109570 |
| C32 | H33 | 1.111321 |
| C36 | H37 | 1.111535 |
| C36 | H39 | 1.105503 |
| C36 | H38 | 1.104751 |
| C40 | H42 | 1.110907 |
| C40 | H43 | 1.106394 |
| C40 | H41 | 1.105719 |
| C44 | C49 | 1.542274 |
| C44 | C45 | 1.543516 |
| C44 | C53 | 1.538709 |
| C45 | H48 | 1.101968 |
| C45 | H47 | 1.103237 |
| C45 | H46 | 1.111136 |
| C49 | H52 | 1.110678 |
| C49 | H50 | 1.105032 |
| C49 | H51 | 1.106985 |
| C53 | H54 | 1.104158 |
| C53 | H56 | 1.106244 |
| C53 | H55 | 1.111504 |
| C57 | C66 | 1.543957 |
| C57 | C62 | 1.538618 |
| C57 | C58 | 1.546099 |
| C58 | H61 | 1.111208 |
| C58 | H59 | 1.103630 |
| C58 | H60 | 1.107876 |
| C62 | H63 | 1.111181 |
| C62 | H64 | 1.105863 |
| C62 | H65 | 1.106241 |
| C66 | H69 | 1.106831 |
| C66 | H67 | 1.105519 |
| C66 | H68 | 1.111117 |
| C70 | N71 | 1.174707 |
Solvation input
| CPCM Dielectric | -0.01844382Eh |
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 | -1820.32727997 | Eh |
| Nuclear Repulsion | 4059.96831992 | Eh |
| Electronic Energy | -5880.29559989 | Eh |
| One Electron Energy | -10625.52168175 | Eh |
| Two Electron Energy | 4745.22608185 | Eh |
| Potential Energy | -3555.46746258 | Eh |
| Kinetic Energy | 1735.14018261 | Eh |
| Virial Ratio | 2.04909522 | |
| MP2 Energy | -1823.16498459 | Eh |
| Dispersion correction | -0.063192637 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.34745 | -36.07932 | 4.26813 |
| y | -0.27110 | -0.72905 | -1.00015 |
| z | 17.48717 | -17.08265 | 0.40453 |
| μ [Debye] | 11.18994 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1820.32727997 | Eh |
| CPCM Dielectric | -0.01844382 | Eh |
| Nuclear Repulsion | 4059.96831992 | Eh |
| MP2 Energy | -1823.16498459 | Eh |
| Dispersion correction | -0.063192637 | Eh |
Report data
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