GENERAL INFO
| Title: | /9a-cbujohnphos/9a-cbujohnphos-15-t2 9a-cbujohnphos-15-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/658 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H34BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.020861 |
| Pd1 | O2 | 1.988677 |
| Pd1 | O4 | 2.186392 |
| Pd1 | P28 | 2.395590 |
| O2 | H3 | 0.977634 |
| O4 | H6 | 0.983338 |
| O4 | B7 | 1.397101 |
| O5 | H26 | 0.986998 |
| O5 | B7 | 1.359192 |
| B7 | O8 | 1.371408 |
| O8 | H27 | 0.973517 |
| C9 | C10 | 1.397565 |
| C9 | C11 | 1.433133 |
| C10 | C14 | 1.430546 |
| C10 | H21 | 1.103521 |
| C11 | C12 | 1.386443 |
| C11 | H19 | 1.101132 |
| C12 | C13 | 1.426982 |
| C12 | H20 | 1.102613 |
| C13 | C18 | 1.425025 |
| C13 | C14 | 1.442339 |
| C14 | C15 | 1.425793 |
| C15 | C16 | 1.387713 |
| C15 | H24 | 1.101605 |
| C16 | H25 | 1.100861 |
| C16 | C17 | 1.421139 |
| C17 | H22 | 1.100710 |
| C17 | C18 | 1.387869 |
| C18 | H23 | 1.101689 |
| P28 | C61 | 1.856041 |
| P28 | C50 | 1.854898 |
| P28 | C29 | 1.856261 |
| C29 | C48 | 1.413607 |
| C29 | C30 | 1.427139 |
| C30 | C31 | 1.415250 |
| C30 | C37 | 1.489026 |
| C31 | C33 | 1.398703 |
| C31 | H32 | 1.100453 |
| C33 | C35 | 1.401819 |
| C33 | H34 | 1.100464 |
| C35 | C48 | 1.400650 |
| C35 | H36 | 1.100473 |
| C37 | C38 | 1.418588 |
| C37 | C46 | 1.413351 |
| C38 | C40 | 1.405104 |
| C38 | H39 | 1.101199 |
| C40 | H41 | 1.100358 |
| C40 | C42 | 1.404398 |
| C42 | H43 | 1.100236 |
| C42 | C44 | 1.402840 |
| C44 | H45 | 1.099752 |
| C44 | C46 | 1.403808 |
| C46 | H47 | 1.096517 |
| C48 | H49 | 1.099008 |
| C50 | C51 | 1.552112 |
| C50 | H60 | 1.111697 |
| C50 | C57 | 1.551686 |
| C51 | H56 | 1.107953 |
| C51 | C53 | 1.550803 |
| C51 | H52 | 1.110251 |
| C53 | C57 | 1.551046 |
| C53 | H54 | 1.108323 |
| C53 | H55 | 1.108175 |
| C57 | H59 | 1.108183 |
| C57 | H58 | 1.109602 |
| C61 | C68 | 1.562352 |
| C61 | C62 | 1.557342 |
| C61 | H71 | 1.108903 |
| C62 | H67 | 1.108224 |
| C62 | H63 | 1.109927 |
| C62 | C64 | 1.552133 |
| C64 | H66 | 1.107760 |
| C64 | H65 | 1.108029 |
| C64 | C68 | 1.551901 |
| C68 | H70 | 1.108175 |
| C68 | H69 | 1.110175 |
Solvation input
| CPCM Dielectric | -0.01676407Eh |
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 | -1953.65473647 | Eh |
| Nuclear Repulsion | 4760.38496057 | Eh |
| Electronic Energy | -6714.03969704 | Eh |
| One Electron Energy | -12203.24655102 | Eh |
| Two Electron Energy | 5489.20685398 | Eh |
| Potential Energy | -3821.36718409 | Eh |
| Kinetic Energy | 1867.71244762 | Eh |
| Virial Ratio | 2.04601473 | |
| MP2 Energy | -1956.70401891 | Eh |
| Dispersion correction | -0.068927971 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.44727 | 34.11382 | -2.33344 |
| y | -8.72138 | 7.47668 | -1.24469 |
| z | 11.02757 | -10.41894 | 0.60864 |
| μ [Debye] | 6.89791 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1953.65473647 | Eh |
| CPCM Dielectric | -0.01676407 | Eh |
| Nuclear Repulsion | 4760.38496057 | Eh |
| MP2 Energy | -1956.70401891 | Eh |
| Dispersion correction | -0.068927971 | Eh |
Report data
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