GENERAL INFO
| Title: | /9d-mejohnphos/9d-mejohnphos-41-p1-boh3 9d-mejohnphos-41-p1-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/484 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C38H41BO4P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.081478 |
| Pd1 | C9 | 2.039227 |
| Pd1 | P52 | 2.267065 |
| Pd1 | P28 | 2.394584 |
| O2 | H3 | 0.975018 |
| O4 | B7 | 1.386666 |
| O4 | H6 | 0.973500 |
| O5 | B7 | 1.379812 |
| O5 | H26 | 1.006363 |
| B7 | O8 | 1.376206 |
| O8 | H27 | 1.002934 |
| C9 | C11 | 1.429646 |
| C9 | C10 | 1.392923 |
| C10 | C14 | 1.429431 |
| C10 | H21 | 1.103701 |
| C11 | H19 | 1.100464 |
| C11 | C12 | 1.386714 |
| C12 | C13 | 1.426062 |
| C12 | H20 | 1.101881 |
| C13 | C18 | 1.425201 |
| C13 | C14 | 1.442192 |
| C14 | C15 | 1.426213 |
| C15 | C16 | 1.387820 |
| C15 | H24 | 1.102119 |
| C16 | H25 | 1.100888 |
| C16 | C17 | 1.421508 |
| C17 | H22 | 1.100684 |
| C17 | C18 | 1.387957 |
| C18 | H23 | 1.101640 |
| P28 | C29 | 1.854881 |
| P28 | C51 | 1.839981 |
| P28 | C50 | 1.844577 |
| C29 | C48 | 1.412138 |
| C29 | C30 | 1.426459 |
| C30 | C37 | 1.492704 |
| C30 | C31 | 1.412783 |
| C31 | H32 | 1.100768 |
| C31 | C33 | 1.400929 |
| C33 | H34 | 1.100389 |
| C33 | C35 | 1.401206 |
| C35 | H36 | 1.100474 |
| C35 | C48 | 1.402430 |
| C37 | C46 | 1.412898 |
| C37 | C38 | 1.409811 |
| C38 | H39 | 1.102860 |
| C38 | C40 | 1.402142 |
| C40 | C42 | 1.402995 |
| C40 | H41 | 1.100767 |
| C42 | C44 | 1.404642 |
| C42 | H43 | 1.100477 |
| C44 | C46 | 1.402029 |
| C44 | H45 | 1.100626 |
| C46 | H47 | 1.100943 |
| C48 | H49 | 1.098986 |
| C50 | H87 | 1.106096 |
| C50 | H85 | 1.107179 |
| C50 | H86 | 1.104076 |
| C51 | H84 | 1.108470 |
| C51 | H83 | 1.108077 |
| C51 | H82 | 1.105883 |
| P52 | C53 | 1.847265 |
| P52 | C74 | 1.843713 |
| P52 | C75 | 1.844957 |
| C53 | C72 | 1.410614 |
| C53 | C54 | 1.421383 |
| C54 | C55 | 1.411343 |
| C54 | C61 | 1.492291 |
| C55 | H56 | 1.100705 |
| C55 | C57 | 1.400387 |
| C57 | C59 | 1.401655 |
| C57 | H58 | 1.100469 |
| C59 | C72 | 1.400183 |
| C59 | H60 | 1.100044 |
| C61 | C70 | 1.411136 |
| C61 | C62 | 1.412240 |
| C62 | H63 | 1.101124 |
| C62 | C64 | 1.402443 |
| C64 | H65 | 1.100885 |
| C64 | C66 | 1.404742 |
| C66 | H67 | 1.100795 |
| C66 | C68 | 1.404262 |
| C68 | H69 | 1.100657 |
| C68 | C70 | 1.404513 |
| C70 | H71 | 1.100153 |
| C72 | H73 | 1.097712 |
| C74 | H76 | 1.105425 |
| C74 | H78 | 1.107832 |
| C74 | H77 | 1.108120 |
| C75 | H80 | 1.105785 |
| C75 | H81 | 1.103910 |
| C75 | H79 | 1.107271 |
Solvation input
| CPCM Dielectric | -0.02296707Eh |
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 | -2602.93832223 | Eh |
| Nuclear Repulsion | 6946.44794799 | Eh |
| Electronic Energy | -9549.38627023 | Eh |
| One Electron Energy | -17454.97347358 | Eh |
| Two Electron Energy | 7905.58720335 | Eh |
| Potential Energy | -5118.11293247 | Eh |
| Kinetic Energy | 2515.17461024 | Eh |
| Virial Ratio | 2.03489369 | |
| MP2 Energy | -2606.64647448 | Eh |
| Dispersion correction | -0.094698957 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.73692 | 7.18920 | 1.45228 |
| y | 22.83039 | -22.31952 | 0.51087 |
| z | -46.00288 | 42.31252 | -3.69037 |
| μ [Debye] | 10.16367 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2602.93832223 | Eh |
| CPCM Dielectric | -0.02296707 | Eh |
| Nuclear Repulsion | 6946.44794799 | Eh |
| MP2 Energy | -2606.64647448 | Eh |
| Dispersion correction | -0.094698957 | Eh |
Report data
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