GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cne06-ec2-h2o/3h-ptbu3-6cne06-ec2-h2o-orcasp 3h_ptbu3_6cne06_ec2_h2o |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5624 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H49BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C75 | 1.963243 |
| Pd1 | P30 | 2.303225 |
| Pd1 | O25 | 2.248551 |
| Pd1 | O2 | 2.138929 |
| O2 | H3 | 1.006177 |
| O2 | B4 | 1.507619 |
| B4 | O20 | 1.474093 |
| B4 | O10 | 1.429991 |
| B4 | O25 | 1.533163 |
| H5 | C6 | 1.105769 |
| C6 | C12 | 1.529045 |
| C6 | H7 | 1.109125 |
| C6 | H8 | 1.108091 |
| H9 | C11 | 1.108571 |
| O10 | C12 | 1.434716 |
| C11 | C12 | 1.538405 |
| C11 | H15 | 1.107574 |
| C11 | H13 | 1.107005 |
| C12 | C18 | 1.584407 |
| H14 | C17 | 1.108287 |
| H16 | C17 | 1.106531 |
| C17 | H22 | 1.107880 |
| C17 | C18 | 1.536172 |
| C18 | O20 | 1.444450 |
| C18 | C21 | 1.527611 |
| H19 | C21 | 1.106211 |
| C21 | H24 | 1.108618 |
| C21 | H23 | 1.108850 |
| O25 | H26 | 0.977142 |
| O27 | H28 | 1.002227 |
| O27 | H29 | 0.976510 |
| P30 | C61 | 1.942910 |
| P30 | C47 | 1.955220 |
| P30 | C38 | 1.938652 |
| H31 | C33 | 1.109036 |
| H32 | C33 | 1.102477 |
| C33 | H34 | 1.110960 |
| C33 | C38 | 1.544170 |
| H35 | C37 | 1.106146 |
| H36 | C39 | 1.110881 |
| C37 | C38 | 1.540489 |
| C37 | H42 | 1.110265 |
| C37 | H40 | 1.105675 |
| C38 | C39 | 1.539491 |
| C39 | H43 | 1.104661 |
| C39 | H41 | 1.104987 |
| H44 | C46 | 1.110719 |
| H45 | C46 | 1.108545 |
| C46 | H51 | 1.103422 |
| C46 | C47 | 1.545629 |
| C47 | C53 | 1.543241 |
| C47 | C49 | 1.539264 |
| H48 | C49 | 1.105915 |
| C49 | H50 | 1.110846 |
| C49 | H55 | 1.105285 |
| H52 | C53 | 1.110728 |
| C53 | H54 | 1.104712 |
| C53 | H56 | 1.104922 |
| H57 | C59 | 1.106381 |
| H58 | C59 | 1.110687 |
| C59 | H60 | 1.102623 |
| C59 | C61 | 1.541810 |
| C61 | C64 | 1.543815 |
| C61 | C62 | 1.541769 |
| C62 | H68 | 1.108140 |
| C62 | H63 | 1.110214 |
| C62 | H69 | 1.104986 |
| C64 | H65 | 1.110644 |
| C64 | H67 | 1.101547 |
| C64 | H66 | 1.101401 |
| H70 | C72 | 1.101324 |
| H71 | C73 | 1.101872 |
| C72 | C73 | 1.387994 |
| C72 | C75 | 1.432090 |
| C73 | C76 | 1.426896 |
| H74 | C77 | 1.100125 |
| C75 | C78 | 1.394081 |
| C76 | C77 | 1.419241 |
| C76 | C79 | 1.443696 |
| C77 | C80 | 1.398486 |
| C78 | H81 | 1.101423 |
| C78 | C79 | 1.425612 |
| C79 | C82 | 1.427968 |
| C80 | C86 | 1.433134 |
| C80 | C83 | 1.432828 |
| C82 | C83 | 1.382284 |
| C82 | H84 | 1.100860 |
| C83 | H85 | 1.099184 |
| C86 | N87 | 1.174771 |
Solvation input
| CPCM Dielectric | -0.02042445Eh |
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 | -2054.24579922 | Eh |
| Nuclear Repulsion | 5401.26759386 | Eh |
| Electronic Energy | -7455.51339308 | Eh |
| One Electron Energy | -13617.76847084 | Eh |
| Two Electron Energy | 6162.25507776 | Eh |
| Potential Energy | -4022.08915627 | Eh |
| Kinetic Energy | 1967.84335705 | Eh |
| Virial Ratio | 2.04390717 | |
| MP2 Energy | -2057.56007956 | Eh |
| Dispersion correction | -0.077288752 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.67913 | -17.65547 | 1.02367 |
| y | -24.75844 | 19.79917 | -4.95927 |
| z | -39.25013 | 40.03567 | 0.78554 |
| μ [Debye] | 13.02514 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.24579922 | Eh |
| CPCM Dielectric | -0.02042445 | Eh |
| Nuclear Repulsion | 5401.26759386 | Eh |
| MP2 Energy | -2057.56007956 | Eh |
| Dispersion correction | -0.077288752 | Eh |
Report data
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