GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6ome09-c3/3h-ptbu3-6ome09-c3-orcasp 3h_ptbu3_6ome09_c3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5586 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C23H39O3PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.068495 |
| Pd1 | C7 | 1.968259 |
| Pd1 | P23 | 2.314331 |
| O2 | H3 | 0.975839 |
| O2 | H6 | 1.064056 |
| O4 | H5 | 0.976385 |
| C7 | C9 | 1.431089 |
| C7 | C8 | 1.391064 |
| C8 | H19 | 1.102029 |
| C8 | C12 | 1.429911 |
| C9 | C10 | 1.386307 |
| C9 | H17 | 1.100363 |
| C10 | C11 | 1.428971 |
| C10 | H18 | 1.101835 |
| C11 | C16 | 1.418396 |
| C11 | C12 | 1.443623 |
| C12 | C13 | 1.422300 |
| C13 | H21 | 1.101667 |
| C13 | C14 | 1.389181 |
| C14 | H22 | 1.098290 |
| C14 | C15 | 1.425974 |
| C15 | O63 | 1.366165 |
| C15 | C16 | 1.395406 |
| C16 | H20 | 1.100148 |
| P23 | C24 | 1.948403 |
| P23 | C50 | 1.947466 |
| P23 | C37 | 1.946972 |
| C24 | C33 | 1.540933 |
| C24 | C25 | 1.542749 |
| C24 | C29 | 1.542010 |
| C25 | H27 | 1.102248 |
| C25 | H28 | 1.102627 |
| C25 | H26 | 1.110767 |
| C29 | H31 | 1.110464 |
| C29 | H32 | 1.105198 |
| C29 | H30 | 1.104887 |
| C33 | H35 | 1.110956 |
| C33 | H36 | 1.105888 |
| C33 | H34 | 1.104225 |
| C37 | C42 | 1.542809 |
| C37 | C38 | 1.541116 |
| C37 | C46 | 1.539166 |
| C38 | H41 | 1.110682 |
| C38 | H40 | 1.104832 |
| C38 | H39 | 1.108507 |
| C42 | H44 | 1.110915 |
| C42 | H45 | 1.102850 |
| C42 | H43 | 1.108864 |
| C46 | H47 | 1.111346 |
| C46 | H48 | 1.103914 |
| C46 | H49 | 1.105741 |
| C50 | C51 | 1.545743 |
| C50 | C55 | 1.542005 |
| C50 | C59 | 1.538350 |
| C51 | H54 | 1.111009 |
| C51 | H52 | 1.109558 |
| C51 | H53 | 1.103754 |
| C55 | H56 | 1.107073 |
| C55 | H58 | 1.110850 |
| C55 | H57 | 1.106237 |
| C59 | H62 | 1.111162 |
| C59 | H61 | 1.105905 |
| C59 | H60 | 1.105382 |
| O63 | C64 | 1.412058 |
| C64 | H67 | 1.106241 |
| C64 | H65 | 1.113982 |
| C64 | H66 | 1.114076 |
Solvation input
| CPCM Dielectric | -0.01531265Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1590.65427913 | Eh |
| Nuclear Repulsion | 3401.52934370 | Eh |
| Electronic Energy | -4992.18362282 | Eh |
| One Electron Energy | -8997.81850326 | Eh |
| Two Electron Energy | 4005.63488044 | Eh |
| Potential Energy | -3096.73245870 | Eh |
| Kinetic Energy | 1506.07817957 | Eh |
| Virial Ratio | 2.05615651 | |
| MP2 Energy | -1593.16472264 | Eh |
| Dispersion correction | -0.058909246 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.15449 | 31.89600 | 1.74151 |
| y | -121.68207 | 119.38204 | -2.30002 |
| z | 17.37165 | -16.85847 | 0.51317 |
| μ [Debye] | 7.44808 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1590.65427913 | Eh |
| CPCM Dielectric | -0.01531265 | Eh |
| Nuclear Repulsion | 3401.5293437 | Eh |
| MP2 Energy | -1593.16472264 | Eh |
| Dispersion correction | -0.058909246 | Eh |
Report data
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