GENERAL INFO
| Title: | /3n-cymephos/3n-cymephos-05-c2/3n-cymephos-05-c2-orcasp 3n-cymephos-05-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4198 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H44BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.137983 |
| Pd1 | O7 | 2.205036 |
| Pd1 | P28 | 2.255275 |
| Pd1 | C9 | 1.977099 |
| O2 | B4 | 1.550214 |
| O2 | H3 | 0.975304 |
| B4 | O6 | 1.421195 |
| B4 | O7 | 1.550320 |
| B4 | O5 | 1.439371 |
| O5 | H27 | 0.972348 |
| O6 | H26 | 0.971666 |
| O7 | H8 | 0.974355 |
| C9 | C10 | 1.390997 |
| C9 | C11 | 1.429755 |
| C10 | C14 | 1.427803 |
| C10 | H21 | 1.099662 |
| C11 | H19 | 1.100966 |
| C11 | C12 | 1.388871 |
| C12 | C13 | 1.426093 |
| C12 | H20 | 1.102173 |
| C13 | C14 | 1.442789 |
| C13 | C18 | 1.425574 |
| C14 | C15 | 1.426788 |
| C15 | H24 | 1.101563 |
| C15 | C16 | 1.387454 |
| C16 | C17 | 1.421861 |
| C16 | H25 | 1.100916 |
| C17 | H22 | 1.100655 |
| C17 | C18 | 1.387820 |
| C18 | H23 | 1.101713 |
| P28 | C63 | 1.859489 |
| P28 | C29 | 1.873042 |
| P28 | C46 | 1.877155 |
| C29 | C43 | 1.539542 |
| C29 | C30 | 1.542459 |
| C29 | H42 | 1.112786 |
| C30 | C31 | 1.534697 |
| C30 | H41 | 1.113517 |
| C30 | H40 | 1.110134 |
| C31 | H32 | 1.110119 |
| C31 | H33 | 1.113764 |
| C31 | C34 | 1.533382 |
| C34 | H36 | 1.112873 |
| C34 | C37 | 1.533626 |
| C34 | H35 | 1.110157 |
| C37 | C43 | 1.535133 |
| C37 | H38 | 1.114163 |
| C37 | H39 | 1.110031 |
| C43 | H45 | 1.109534 |
| C43 | H44 | 1.110805 |
| C46 | C47 | 1.537179 |
| C46 | H59 | 1.111662 |
| C46 | C60 | 1.536785 |
| C47 | H57 | 1.108841 |
| C47 | H58 | 1.112995 |
| C47 | C48 | 1.539094 |
| C48 | C51 | 1.534053 |
| C48 | H50 | 1.113047 |
| C48 | H49 | 1.110433 |
| C51 | C54 | 1.533151 |
| C51 | H53 | 1.113592 |
| C51 | H52 | 1.110183 |
| C54 | C60 | 1.532327 |
| C54 | H55 | 1.112560 |
| C54 | H56 | 1.110384 |
| C60 | H62 | 1.105721 |
| C60 | H61 | 1.110964 |
| C63 | C64 | 1.426266 |
| C63 | C85 | 1.415281 |
| C64 | C65 | 1.414963 |
| C64 | C71 | 1.497611 |
| C65 | H66 | 1.100546 |
| C65 | C67 | 1.398837 |
| C67 | C69 | 1.401188 |
| C67 | H68 | 1.100481 |
| C69 | H70 | 1.100324 |
| C69 | C85 | 1.400051 |
| C71 | C72 | 1.421789 |
| C71 | C83 | 1.412829 |
| C72 | C73 | 1.412594 |
| C72 | C79 | 1.511000 |
| C73 | C75 | 1.400868 |
| C73 | H74 | 1.102152 |
| C75 | H76 | 1.100761 |
| C75 | C77 | 1.403079 |
| C77 | C83 | 1.400883 |
| C77 | H78 | 1.100036 |
| C79 | H80 | 1.110096 |
| C79 | H82 | 1.104051 |
| C79 | H81 | 1.109636 |
| C83 | H84 | 1.097806 |
| C85 | H86 | 1.098605 |
Solvation input
| CPCM Dielectric | -0.01715698Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2149.64294558 | Eh |
| Nuclear Repulsion | 6061.50374137 | Eh |
| Electronic Energy | -8211.14668695 | Eh |
| One Electron Energy | -15064.31722801 | Eh |
| Two Electron Energy | 6853.17054106 | Eh |
| Potential Energy | -4212.45389472 | Eh |
| Kinetic Energy | 2062.81094914 | Eh |
| Virial Ratio | 2.04209402 | |
| MP2 Energy | -2153.10639908 | Eh |
| Dispersion correction | -0.084781330 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -41.97240 | 41.89501 | -0.07739 |
| y | -118.87925 | 115.54108 | -3.33817 |
| z | 35.54195 | -35.18488 | 0.35707 |
| μ [Debye] | 8.53563 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.64294558 | Eh |
| CPCM Dielectric | -0.01715698 | Eh |
| Nuclear Repulsion | 6061.50374137 | Eh |
| MP2 Energy | -2153.10639908 | Eh |
| Dispersion correction | -0.084781330 | Eh |
Report data
This HTML file
