GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6cn16-t2-h2o/3e-pcy3-6cn16-t2-h2o-orcasp 3e_pcy3_6cn16_t2_h2o |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5794 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H45BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.018028 |
| Pd1 | C12 | 2.022476 |
| Pd1 | O2 | 2.182711 |
| Pd1 | P30 | 2.395745 |
| O2 | B4 | 1.414759 |
| O2 | H3 | 0.974410 |
| B4 | O6 | 1.373809 |
| B4 | O5 | 1.347992 |
| O5 | H28 | 1.013232 |
| O6 | H29 | 0.973538 |
| O7 | H8 | 0.979680 |
| O9 | H10 | 0.974676 |
| O9 | H11 | 1.019869 |
| C12 | C14 | 1.431260 |
| C12 | C13 | 1.396922 |
| C13 | C17 | 1.427021 |
| C13 | H24 | 1.103596 |
| C14 | H22 | 1.101108 |
| C14 | C15 | 1.387233 |
| C15 | H23 | 1.102142 |
| C15 | C16 | 1.426697 |
| C16 | C21 | 1.419693 |
| C16 | C17 | 1.443336 |
| C17 | C18 | 1.427510 |
| C18 | C19 | 1.382642 |
| C18 | H26 | 1.101198 |
| C19 | C20 | 1.432801 |
| C19 | H27 | 1.099212 |
| C20 | C82 | 1.433223 |
| C20 | C21 | 1.398753 |
| C21 | H25 | 1.100269 |
| P30 | C31 | 1.871808 |
| P30 | C65 | 1.872062 |
| P30 | C48 | 1.864157 |
| C31 | C32 | 1.540787 |
| C31 | H44 | 1.115675 |
| C31 | C45 | 1.537268 |
| C32 | H42 | 1.111394 |
| C32 | C33 | 1.534595 |
| C32 | H43 | 1.110467 |
| C33 | H35 | 1.114106 |
| C33 | C36 | 1.534796 |
| C33 | H34 | 1.110223 |
| C36 | H38 | 1.113459 |
| C36 | C39 | 1.534436 |
| C36 | H37 | 1.110108 |
| C39 | C45 | 1.537083 |
| C39 | H41 | 1.110279 |
| C39 | H40 | 1.113450 |
| C45 | H46 | 1.111714 |
| C45 | H47 | 1.109492 |
| C48 | C61 | 1.537010 |
| C48 | C49 | 1.539907 |
| C48 | H64 | 1.115689 |
| C49 | H50 | 1.112148 |
| C49 | C52 | 1.534092 |
| C49 | H51 | 1.110234 |
| C52 | H60 | 1.112654 |
| C52 | H53 | 1.110409 |
| C52 | C54 | 1.534457 |
| C54 | H55 | 1.113854 |
| C54 | H56 | 1.110288 |
| C54 | C57 | 1.534533 |
| C57 | H58 | 1.110464 |
| C57 | C61 | 1.537435 |
| C57 | H59 | 1.113145 |
| C61 | H62 | 1.111809 |
| C61 | H63 | 1.109321 |
| C65 | C79 | 1.541992 |
| C65 | H78 | 1.114556 |
| C65 | C66 | 1.541243 |
| C66 | H67 | 1.110174 |
| C66 | H68 | 1.110762 |
| C66 | C69 | 1.535242 |
| C69 | H71 | 1.113777 |
| C69 | H70 | 1.110338 |
| C69 | C72 | 1.532569 |
| C72 | C74 | 1.532712 |
| C72 | H77 | 1.110289 |
| C72 | H73 | 1.112753 |
| C74 | H76 | 1.110151 |
| C74 | H75 | 1.114080 |
| C74 | C79 | 1.534788 |
| C79 | H81 | 1.109158 |
| C79 | H80 | 1.109759 |
| C82 | N83 | 1.174916 |
Solvation input
| CPCM Dielectric | -0.01791479Eh |
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 | -2051.93021731 | Eh |
| Nuclear Repulsion | 5110.51497797 | Eh |
| Electronic Energy | -7162.44519528 | Eh |
| One Electron Energy | -13034.61731235 | Eh |
| Two Electron Energy | 5872.17211707 | Eh |
| Potential Energy | -4017.56990708 | Eh |
| Kinetic Energy | 1965.63968977 | Eh |
| Virial Ratio | 2.04389946 | |
| MP2 Energy | -2055.19141476 | Eh |
| Dispersion correction | -0.070439235 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -81.38160 | 76.72311 | -4.65850 |
| y | -25.68091 | 25.71233 | 0.03142 |
| z | -8.30002 | 9.04996 | 0.74994 |
| μ [Debye] | 11.99367 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2051.93021731 | Eh |
| CPCM Dielectric | -0.01791479 | Eh |
| Nuclear Repulsion | 5110.51497797 | Eh |
| MP2 Energy | -2055.19141476 | Eh |
| Dispersion correction | -0.070439235 | Eh |
Report data
This HTML file
