GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cn14-ts-t1-t2/3h-ptbu3-6cn14-ts-t1-t2-orcasp 3h_ptbu3_6cn14_ts_t1_t2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5650 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C23H37BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.101921 |
| Pd1 | C9 | 2.187717 |
| Pd1 | O2 | 1.980924 |
| Pd1 | P27 | 2.347750 |
| O2 | H3 | 0.978079 |
| O4 | B7 | 1.511890 |
| O4 | H6 | 0.976655 |
| O5 | B7 | 1.417419 |
| O5 | H26 | 0.972321 |
| B7 | O8 | 1.417311 |
| B7 | C9 | 1.869779 |
| O8 | H25 | 0.972463 |
| C9 | C10 | 1.402560 |
| C9 | C11 | 1.440641 |
| C10 | C14 | 1.422355 |
| C10 | H21 | 1.101688 |
| C11 | H19 | 1.101639 |
| C11 | C12 | 1.383373 |
| C12 | H20 | 1.101372 |
| C12 | C13 | 1.429091 |
| C13 | C18 | 1.419050 |
| C13 | C14 | 1.444721 |
| C14 | C15 | 1.427748 |
| C15 | H23 | 1.100876 |
| C15 | C16 | 1.382486 |
| C16 | H24 | 1.098995 |
| C16 | C17 | 1.432492 |
| C17 | C18 | 1.399356 |
| C17 | C67 | 1.433643 |
| C18 | H22 | 1.100001 |
| P27 | C54 | 1.941253 |
| P27 | C28 | 1.940785 |
| P27 | C41 | 1.937459 |
| C28 | C37 | 1.539972 |
| C28 | C33 | 1.542348 |
| C28 | C29 | 1.540846 |
| C29 | H31 | 1.110571 |
| C29 | H32 | 1.104477 |
| C29 | H30 | 1.108050 |
| C33 | H34 | 1.110476 |
| C33 | H36 | 1.102512 |
| C33 | H35 | 1.108190 |
| C37 | H39 | 1.104503 |
| C37 | H38 | 1.111092 |
| C37 | H40 | 1.105558 |
| C41 | C50 | 1.539930 |
| C41 | C46 | 1.543339 |
| C41 | C42 | 1.546268 |
| C42 | H45 | 1.111011 |
| C42 | H43 | 1.107832 |
| C42 | H44 | 1.102285 |
| C46 | H47 | 1.110549 |
| C46 | H48 | 1.105903 |
| C46 | H49 | 1.107152 |
| C50 | H53 | 1.105128 |
| C50 | H51 | 1.110948 |
| C50 | H52 | 1.106296 |
| C54 | C55 | 1.542381 |
| C54 | C63 | 1.538863 |
| C54 | C59 | 1.545481 |
| C55 | H58 | 1.110554 |
| C55 | H57 | 1.105902 |
| C55 | H56 | 1.107001 |
| C59 | H61 | 1.110654 |
| C59 | H60 | 1.102643 |
| C59 | H62 | 1.109086 |
| C63 | H64 | 1.105417 |
| C63 | H66 | 1.110988 |
| C63 | H65 | 1.105647 |
| C67 | N68 | 1.174612 |
Solvation input
| CPCM Dielectric | -0.01999132Eh |
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 | -1744.05748614 | Eh |
| Nuclear Repulsion | 3853.07644883 | Eh |
| Electronic Energy | -5597.13393498 | Eh |
| One Electron Energy | -10106.89303469 | Eh |
| Two Electron Energy | 4509.75909971 | Eh |
| Potential Energy | -3403.03514472 | Eh |
| Kinetic Energy | 1658.97765858 | Eh |
| Virial Ratio | 2.05128449 | |
| MP2 Energy | -1746.77681532 | Eh |
| Dispersion correction | -0.061332109 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.03526 | -29.68717 | 4.34809 |
| y | -30.14904 | 30.73344 | 0.58440 |
| z | 11.06649 | -11.00825 | 0.05824 |
| μ [Debye] | 11.15233 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1744.05748614 | Eh |
| CPCM Dielectric | -0.01999132 | Eh |
| Nuclear Repulsion | 3853.07644883 | Eh |
| MP2 Energy | -1746.77681532 | Eh |
| Dispersion correction | -0.061332109 | Eh |
Report data
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