GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cne12-etrxt/3h-ptbu3-6cne12-etrxt-orcasp 3h_ptbu3_6cne12_etrxt |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5618 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H47BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O17 | 2.119236 |
| Pd1 | O23 | 2.161044 |
| Pd1 | P27 | 2.282701 |
| Pd1 | O2 | 1.985032 |
| O2 | H3 | 0.979332 |
| H4 | C8 | 1.104538 |
| H5 | C7 | 1.108316 |
| H6 | C7 | 1.110652 |
| C7 | H11 | 1.107823 |
| C7 | C14 | 1.541395 |
| C8 | C13 | 1.523653 |
| C8 | H9 | 1.107474 |
| C8 | H10 | 1.108778 |
| H12 | C15 | 1.107182 |
| C13 | C15 | 1.534898 |
| C13 | O23 | 1.457376 |
| C13 | C14 | 1.577086 |
| C14 | O18 | 1.434325 |
| C14 | C22 | 1.529246 |
| C15 | H24 | 1.107527 |
| C15 | H16 | 1.106653 |
| O17 | B21 | 1.565437 |
| O17 | H19 | 0.977415 |
| O18 | B21 | 1.435295 |
| H20 | C22 | 1.105244 |
| B21 | C72 | 1.603186 |
| B21 | O23 | 1.535293 |
| C22 | H25 | 1.108732 |
| C22 | H26 | 1.107966 |
| P27 | C44 | 1.933288 |
| P27 | C58 | 1.945814 |
| P27 | C35 | 1.945647 |
| H28 | C30 | 1.104321 |
| H29 | C30 | 1.106630 |
| C30 | C35 | 1.545674 |
| C30 | H31 | 1.110840 |
| H32 | C34 | 1.106303 |
| H33 | C36 | 1.105519 |
| C34 | H39 | 1.105685 |
| C34 | H37 | 1.110660 |
| C34 | C35 | 1.538973 |
| C35 | C36 | 1.543148 |
| C36 | H40 | 1.110714 |
| C36 | H38 | 1.105950 |
| H41 | C43 | 1.110840 |
| H42 | C43 | 1.101165 |
| C43 | C44 | 1.541542 |
| C43 | H48 | 1.105871 |
| C44 | C46 | 1.540705 |
| C44 | C50 | 1.540711 |
| H45 | C46 | 1.108150 |
| C46 | H47 | 1.104890 |
| C46 | H52 | 1.110044 |
| H49 | C50 | 1.105109 |
| C50 | H53 | 1.110764 |
| C50 | H51 | 1.104795 |
| H54 | C56 | 1.104245 |
| H55 | C56 | 1.101868 |
| C56 | C58 | 1.546572 |
| C56 | H57 | 1.110820 |
| C58 | C61 | 1.540770 |
| C58 | C59 | 1.542876 |
| C59 | H66 | 1.108058 |
| C59 | H65 | 1.105124 |
| C59 | H60 | 1.109843 |
| C61 | H63 | 1.110900 |
| C61 | H62 | 1.106312 |
| C61 | H64 | 1.103079 |
| H67 | C69 | 1.103485 |
| H68 | C70 | 1.101737 |
| C69 | C72 | 1.431122 |
| C69 | C70 | 1.384682 |
| C70 | C73 | 1.427663 |
| H71 | C74 | 1.100312 |
| C72 | C75 | 1.392513 |
| C73 | C74 | 1.419746 |
| C73 | C76 | 1.443890 |
| C74 | C77 | 1.398894 |
| C75 | C76 | 1.424460 |
| C75 | H78 | 1.102570 |
| C76 | C79 | 1.427116 |
| C77 | C80 | 1.432602 |
| C77 | C83 | 1.433233 |
| C79 | C80 | 1.382865 |
| C79 | H81 | 1.101135 |
| C80 | H82 | 1.099171 |
| C83 | N84 | 1.175079 |
Solvation input
| CPCM Dielectric | -0.01923178Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| B | 1.9200 |
| P | 2.1200 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1977.95317534 | Eh |
| Nuclear Repulsion | 5054.31786974 | Eh |
| Electronic Energy | -7032.27104508 | Eh |
| One Electron Energy | -12819.32832707 | Eh |
| Two Electron Energy | 5787.05728200 | Eh |
| Potential Energy | -3869.67924958 | Eh |
| Kinetic Energy | 1891.72607424 | Eh |
| Virial Ratio | 2.04558118 | |
| MP2 Energy | -1981.13590782 | Eh |
| Dispersion correction | -0.074204003 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.28062 | -10.18505 | -2.90443 |
| y | 41.44089 | -45.54323 | -4.10234 |
| z | -25.60813 | 23.69968 | -1.90845 |
| μ [Debye] | 13.66606 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1977.95317534 | Eh |
| CPCM Dielectric | -0.01923178 | Eh |
| Nuclear Repulsion | 5054.31786974 | Eh |
| MP2 Energy | -1981.13590782 | Eh |
| Dispersion correction | -0.074204003 | Eh |
Report data
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