GENERAL INFO
| Title: | /3l-tbumephos/3l-tbumephos-01-rxt 3l-tbumephos-01-rxt-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/987 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H40BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.142618 |
| Pd1 | O8 | 2.110932 |
| Pd1 | O2 | 1.989990 |
| Pd1 | P28 | 2.262775 |
| O2 | H3 | 0.979452 |
| O4 | B7 | 1.545065 |
| O4 | H6 | 0.979942 |
| O5 | B7 | 1.432095 |
| O5 | H26 | 0.970829 |
| B7 | C9 | 1.608146 |
| B7 | O8 | 1.556135 |
| O8 | H27 | 0.982773 |
| C9 | C11 | 1.431819 |
| C9 | C10 | 1.393079 |
| C10 | H21 | 1.102103 |
| C10 | C14 | 1.426310 |
| C11 | C12 | 1.386003 |
| C11 | H19 | 1.102349 |
| C12 | H20 | 1.102275 |
| C12 | C13 | 1.426521 |
| C13 | C14 | 1.443488 |
| C13 | C18 | 1.425814 |
| C14 | C15 | 1.426535 |
| C15 | H24 | 1.101654 |
| C15 | C16 | 1.387255 |
| C16 | C17 | 1.421786 |
| C16 | H25 | 1.100856 |
| C17 | H22 | 1.100869 |
| C17 | C18 | 1.387528 |
| C18 | H23 | 1.101819 |
| P28 | C55 | 1.863592 |
| P28 | C42 | 1.919316 |
| P28 | C29 | 1.933407 |
| C29 | C34 | 1.537991 |
| C29 | C38 | 1.540419 |
| C29 | C30 | 1.544391 |
| C30 | H33 | 1.106485 |
| C30 | H31 | 1.106162 |
| C30 | H32 | 1.110446 |
| C34 | H36 | 1.110623 |
| C34 | H35 | 1.106373 |
| C34 | H37 | 1.106553 |
| C38 | H40 | 1.107460 |
| C38 | H39 | 1.110551 |
| C38 | H41 | 1.107679 |
| C42 | C51 | 1.540116 |
| C42 | C43 | 1.540996 |
| C42 | C47 | 1.537916 |
| C43 | H45 | 1.110822 |
| C43 | H44 | 1.109501 |
| C43 | H46 | 1.106809 |
| C47 | H50 | 1.104677 |
| C47 | H48 | 1.106655 |
| C47 | H49 | 1.110855 |
| C51 | H52 | 1.110890 |
| C51 | H53 | 1.108499 |
| C51 | H54 | 1.107543 |
| C55 | C56 | 1.416011 |
| C55 | C64 | 1.426572 |
| C56 | C57 | 1.399025 |
| C56 | H63 | 1.096086 |
| C57 | C59 | 1.401324 |
| C57 | H58 | 1.100281 |
| C59 | H60 | 1.100452 |
| C59 | C61 | 1.397558 |
| C61 | H62 | 1.100490 |
| C61 | C64 | 1.415512 |
| C64 | C65 | 1.496720 |
| C65 | C77 | 1.409725 |
| C65 | C66 | 1.426515 |
| C66 | C67 | 1.513138 |
| C66 | C71 | 1.411337 |
| C67 | H68 | 1.109943 |
| C67 | H69 | 1.107819 |
| C67 | H70 | 1.107289 |
| C71 | H72 | 1.100415 |
| C71 | C73 | 1.403594 |
| C73 | C74 | 1.401478 |
| C73 | H76 | 1.100753 |
| C74 | C77 | 1.403535 |
| C74 | H75 | 1.099826 |
| C77 | H78 | 1.096592 |
Solvation input
| CPCM Dielectric | -0.01648849Eh |
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 | -1995.22096192 | Eh |
| Nuclear Repulsion | 5227.13911095 | Eh |
| Electronic Energy | -7222.36007287 | Eh |
| One Electron Energy | -13191.07666879 | Eh |
| Two Electron Energy | 5968.71659592 | Eh |
| Potential Energy | -3904.21871079 | Eh |
| Kinetic Energy | 1908.99774887 | Eh |
| Virial Ratio | 2.04516674 | |
| MP2 Energy | -1998.3928938 | Eh |
| Dispersion correction | -0.077685676 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.09431 | 2.23879 | 2.14448 |
| y | -50.68458 | 49.48645 | -1.19813 |
| z | 70.53824 | -69.31551 | 1.22273 |
| μ [Debye] | 6.97461 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1995.22096192 | Eh |
| CPCM Dielectric | -0.01648849 | Eh |
| Nuclear Repulsion | 5227.13911095 | Eh |
| MP2 Energy | -1998.3928938 | Eh |
| Dispersion correction | -0.077685676 | Eh |
Report data
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