GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cne03-ec1/3h-ptbu3-6cne03-ec1-orcasp 3h_ptbu3_6cne03_ec1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5630 |
| 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 | O2 | 2.014524 |
| Pd1 | P27 | 2.304925 |
| Pd1 | O17 | 2.107960 |
| O2 | H3 | 0.980985 |
| H4 | C8 | 1.108225 |
| H5 | C7 | 1.109281 |
| H6 | C7 | 1.108068 |
| C7 | H11 | 1.105426 |
| C7 | C14 | 1.531241 |
| C8 | C13 | 1.540211 |
| C8 | H9 | 1.108224 |
| C8 | H10 | 1.108960 |
| H12 | C15 | 1.105689 |
| C13 | C15 | 1.528655 |
| C13 | O23 | 1.434162 |
| C13 | C14 | 1.585113 |
| C14 | O18 | 1.429049 |
| C14 | C22 | 1.538890 |
| C15 | H24 | 1.108988 |
| C15 | H16 | 1.108945 |
| O17 | B21 | 1.546027 |
| O17 | H19 | 0.982388 |
| O18 | B21 | 1.447335 |
| H20 | C22 | 1.108405 |
| B21 | C72 | 1.645991 |
| B21 | O23 | 1.468325 |
| C22 | H25 | 1.107591 |
| C22 | H26 | 1.106574 |
| P27 | C58 | 1.930730 |
| P27 | C44 | 1.946156 |
| P27 | C35 | 1.936890 |
| H28 | C30 | 1.102557 |
| H29 | C30 | 1.101833 |
| C30 | H31 | 1.108534 |
| C30 | C35 | 1.539980 |
| H32 | C34 | 1.102751 |
| H33 | C36 | 1.105103 |
| C34 | H37 | 1.111092 |
| C34 | C35 | 1.538281 |
| C34 | H39 | 1.106612 |
| C35 | C36 | 1.542589 |
| C36 | H38 | 1.109116 |
| C36 | H40 | 1.109872 |
| H41 | C43 | 1.110872 |
| H42 | C43 | 1.104074 |
| C43 | H48 | 1.106042 |
| C43 | C44 | 1.545244 |
| C44 | C50 | 1.538872 |
| C44 | C46 | 1.542629 |
| H45 | C46 | 1.105200 |
| C46 | H47 | 1.105437 |
| C46 | H52 | 1.110655 |
| H49 | C50 | 1.105487 |
| C50 | H51 | 1.106552 |
| C50 | H53 | 1.110616 |
| H54 | C56 | 1.109575 |
| H55 | C56 | 1.102655 |
| C56 | H57 | 1.110693 |
| C56 | C58 | 1.543770 |
| C58 | C61 | 1.539984 |
| C58 | C59 | 1.541113 |
| C59 | H66 | 1.107847 |
| C59 | H65 | 1.104802 |
| C59 | H60 | 1.110141 |
| C61 | H62 | 1.105072 |
| C61 | H63 | 1.110811 |
| C61 | H64 | 1.105478 |
| H67 | C69 | 1.100721 |
| H68 | C70 | 1.101848 |
| C69 | C70 | 1.379718 |
| C69 | C72 | 1.438819 |
| C70 | C73 | 1.435049 |
| H71 | C74 | 1.100048 |
| C72 | C75 | 1.415110 |
| C73 | C74 | 1.416173 |
| C73 | C76 | 1.439193 |
| C74 | C77 | 1.401716 |
| C75 | H78 | 1.102770 |
| C75 | C76 | 1.435493 |
| C76 | C79 | 1.421979 |
| C77 | C83 | 1.433718 |
| C77 | C80 | 1.429068 |
| C79 | H81 | 1.100959 |
| C79 | C80 | 1.386130 |
| C80 | H82 | 1.099085 |
| C83 | N84 | 1.174552 |
Solvation input
| CPCM Dielectric | -0.01978243Eh |
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 | -1977.92277207 | Eh |
| Nuclear Repulsion | 5234.96374683 | Eh |
| Electronic Energy | -7212.88651890 | Eh |
| One Electron Energy | -13180.26396028 | Eh |
| Two Electron Energy | 5967.37744138 | Eh |
| Potential Energy | -3869.69801347 | Eh |
| Kinetic Energy | 1891.77524140 | Eh |
| Virial Ratio | 2.04553793 | |
| MP2 Energy | -1981.11524501 | Eh |
| Dispersion correction | -0.077256455 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.12190 | -29.29350 | -1.17160 |
| y | -10.06618 | 7.16161 | -2.90457 |
| z | 68.59481 | -67.43241 | 1.16240 |
| μ [Debye] | 8.49141 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1977.92277207 | Eh |
| CPCM Dielectric | -0.01978243 | Eh |
| Nuclear Repulsion | 5234.96374683 | Eh |
| MP2 Energy | -1981.11524501 | Eh |
| Dispersion correction | -0.077256455 | Eh |
Report data
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