GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6cn15-t2/3e-pcy3-6cn15-t2-orcasp 3e_pcy3_6cn15_t2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5796 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H43BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P27 | 2.376705 |
| Pd1 | O2 | 1.973347 |
| Pd1 | O4 | 2.200253 |
| Pd1 | C9 | 2.029407 |
| O2 | H3 | 0.977504 |
| O4 | B7 | 1.407827 |
| O4 | H6 | 0.974833 |
| O5 | B7 | 1.354315 |
| O5 | H26 | 0.988634 |
| B7 | O8 | 1.370212 |
| O8 | H25 | 0.973888 |
| C9 | C11 | 1.434402 |
| C9 | C10 | 1.399284 |
| C10 | C14 | 1.426747 |
| C10 | H21 | 1.103155 |
| C11 | C12 | 1.386254 |
| C11 | H19 | 1.101526 |
| C12 | C13 | 1.427531 |
| C12 | H20 | 1.102056 |
| C13 | C14 | 1.443024 |
| C13 | C18 | 1.419408 |
| C14 | C15 | 1.427182 |
| C15 | C16 | 1.382842 |
| C15 | H23 | 1.101093 |
| C16 | H24 | 1.099209 |
| C16 | C17 | 1.432521 |
| C17 | C79 | 1.433291 |
| C17 | C18 | 1.399008 |
| C18 | H22 | 1.100236 |
| P27 | C45 | 1.859655 |
| P27 | C62 | 1.872130 |
| P27 | C28 | 1.873006 |
| C28 | C29 | 1.541842 |
| C28 | H41 | 1.115971 |
| C28 | C42 | 1.537058 |
| C29 | C30 | 1.534831 |
| C29 | H39 | 1.110405 |
| C29 | H40 | 1.110111 |
| C30 | H31 | 1.110294 |
| C30 | C33 | 1.534511 |
| C30 | H32 | 1.112845 |
| C33 | H35 | 1.113432 |
| C33 | C36 | 1.534456 |
| C33 | H34 | 1.110145 |
| C36 | H37 | 1.113576 |
| C36 | H38 | 1.110273 |
| C36 | C42 | 1.536873 |
| C42 | H44 | 1.109989 |
| C42 | H43 | 1.111521 |
| C45 | H61 | 1.114841 |
| C45 | C46 | 1.540600 |
| C45 | C58 | 1.537198 |
| C46 | H47 | 1.112426 |
| C46 | C49 | 1.534200 |
| C46 | H48 | 1.108175 |
| C49 | H50 | 1.110305 |
| C49 | H57 | 1.112380 |
| C49 | C51 | 1.534156 |
| C51 | C54 | 1.534420 |
| C51 | H53 | 1.110327 |
| C51 | H52 | 1.113976 |
| C54 | C58 | 1.537273 |
| C54 | H55 | 1.110524 |
| C54 | H56 | 1.113139 |
| C58 | H60 | 1.109763 |
| C58 | H59 | 1.111511 |
| C62 | H75 | 1.113710 |
| C62 | C76 | 1.542004 |
| C62 | C63 | 1.541340 |
| C63 | H64 | 1.110992 |
| C63 | H65 | 1.115833 |
| C63 | C66 | 1.535439 |
| C66 | C69 | 1.532791 |
| C66 | H67 | 1.110273 |
| C66 | H68 | 1.113134 |
| C69 | H70 | 1.113219 |
| C69 | H74 | 1.109950 |
| C69 | C71 | 1.532848 |
| C71 | H72 | 1.113590 |
| C71 | H73 | 1.109914 |
| C71 | C76 | 1.534521 |
| C76 | H78 | 1.108648 |
| C76 | H77 | 1.113247 |
| C79 | N80 | 1.174907 |
Solvation input
| CPCM Dielectric | -0.01857647Eh |
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 | -1975.67172917 | Eh |
| Nuclear Repulsion | 4800.61609779 | Eh |
| Electronic Energy | -6776.28782695 | Eh |
| One Electron Energy | -12309.58394422 | Eh |
| Two Electron Energy | 5533.29611726 | Eh |
| Potential Energy | -3865.26062214 | Eh |
| Kinetic Energy | 1889.58889297 | Eh |
| Virial Ratio | 2.04555638 | |
| MP2 Energy | -1978.8105269 | Eh |
| Dispersion correction | -0.068290821 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 76.09452 | -70.39359 | 5.70093 |
| y | -26.31109 | 26.65396 | 0.34287 |
| z | -31.62778 | 31.25068 | -0.37710 |
| μ [Debye] | 14.54841 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1975.67172917 | Eh |
| CPCM Dielectric | -0.01857647 | Eh |
| Nuclear Repulsion | 4800.61609779 | Eh |
| MP2 Energy | -1978.8105269 | Eh |
| Dispersion correction | -0.068290821 | Eh |
Report data
This HTML file
