GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cne01-ecrxt/3h-ptbu3-6cne01-ecrxt-orcasp 3h_ptbu3_6cne01_ecrxt |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5634 |
| 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 | 2.151050 |
| Pd1 | O23 | 2.192521 |
| Pd1 | O2 | 1.988248 |
| Pd1 | P27 | 2.298155 |
| O2 | H3 | 0.980179 |
| H4 | C8 | 1.109949 |
| H5 | C7 | 1.105173 |
| H6 | C7 | 1.109088 |
| C7 | C14 | 1.530317 |
| C7 | H11 | 1.107768 |
| C8 | C13 | 1.533898 |
| C8 | H9 | 1.107516 |
| C8 | H10 | 1.105276 |
| H12 | C15 | 1.106335 |
| C13 | C15 | 1.526170 |
| C13 | C14 | 1.582515 |
| C13 | O23 | 1.467052 |
| C14 | O18 | 1.424644 |
| C14 | C22 | 1.540082 |
| C15 | H16 | 1.104112 |
| C15 | H24 | 1.108472 |
| O17 | B21 | 1.546699 |
| O17 | H19 | 0.976810 |
| O18 | B21 | 1.433238 |
| H20 | C22 | 1.107953 |
| B21 | C72 | 1.622243 |
| B21 | O23 | 1.543848 |
| C22 | H26 | 1.107303 |
| C22 | H25 | 1.107686 |
| P27 | C44 | 1.931226 |
| P27 | C35 | 1.948357 |
| P27 | C58 | 1.944462 |
| H28 | C30 | 1.105415 |
| H29 | C30 | 1.110659 |
| C30 | H31 | 1.105303 |
| C30 | C35 | 1.543349 |
| H32 | C34 | 1.110907 |
| H33 | C36 | 1.105703 |
| C34 | H37 | 1.105238 |
| C34 | H39 | 1.102606 |
| C34 | C35 | 1.544747 |
| C35 | C36 | 1.540739 |
| C36 | H38 | 1.110626 |
| C36 | H40 | 1.105147 |
| H41 | C43 | 1.102333 |
| H42 | C43 | 1.108159 |
| C43 | C44 | 1.543911 |
| C43 | H48 | 1.110737 |
| C44 | C50 | 1.539711 |
| C44 | C46 | 1.538835 |
| H45 | C46 | 1.110262 |
| C46 | H52 | 1.105579 |
| C46 | H47 | 1.106716 |
| H49 | C50 | 1.105153 |
| C50 | H51 | 1.110868 |
| C50 | H53 | 1.104784 |
| H54 | C56 | 1.103185 |
| H55 | C56 | 1.110811 |
| C56 | C58 | 1.540238 |
| C56 | H57 | 1.106594 |
| C58 | C59 | 1.539340 |
| C58 | C61 | 1.542351 |
| C59 | H65 | 1.102040 |
| C59 | H66 | 1.110627 |
| C59 | H60 | 1.104524 |
| C61 | H62 | 1.104372 |
| C61 | H64 | 1.108221 |
| C61 | H63 | 1.109958 |
| H67 | C69 | 1.099893 |
| H68 | C70 | 1.101727 |
| C69 | C70 | 1.385519 |
| C69 | C72 | 1.430483 |
| C70 | C73 | 1.426702 |
| H71 | C74 | 1.100223 |
| C72 | C75 | 1.397048 |
| C73 | C74 | 1.420257 |
| C73 | C76 | 1.442581 |
| C74 | C77 | 1.398704 |
| C75 | H78 | 1.104807 |
| C75 | C76 | 1.424559 |
| C76 | C79 | 1.427492 |
| C77 | C80 | 1.432952 |
| C77 | C83 | 1.433619 |
| C79 | C80 | 1.382775 |
| C79 | H81 | 1.100770 |
| C80 | H82 | 1.099110 |
| C83 | N84 | 1.174984 |
Solvation input
| CPCM Dielectric | -0.01867660Eh |
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 | -1977.94073357 | Eh |
| Nuclear Repulsion | 5215.93119493 | Eh |
| Electronic Energy | -7193.87192850 | Eh |
| One Electron Energy | -13142.02960082 | Eh |
| Two Electron Energy | 5948.15767232 | Eh |
| Potential Energy | -3869.69653374 | Eh |
| Kinetic Energy | 1891.75580017 | Eh |
| Virial Ratio | 2.04555817 | |
| MP2 Energy | -1981.12858378 | Eh |
| Dispersion correction | -0.077050657 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.79447 | 24.49533 | 4.70086 |
| y | 24.40393 | -24.63162 | -0.22769 |
| z | -86.10798 | 85.06910 | -1.03889 |
| μ [Debye] | 12.25062 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1977.94073357 | Eh |
| CPCM Dielectric | -0.0186766 | Eh |
| Nuclear Repulsion | 5215.93119493 | Eh |
| MP2 Energy | -1981.12858378 | Eh |
| Dispersion correction | -0.077050657 | Eh |
Report data
This HTML file
