GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6cn01-rxt/3t-tbujohnphos-6cn01-rxt-orcasp 3t_tbujohnphos_6cn01_rxt |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5378 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H37BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O8 | 2.113410 |
| Pd1 | P27 | 2.262301 |
| Pd1 | O4 | 2.147058 |
| Pd1 | O2 | 1.989805 |
| O2 | H3 | 0.979359 |
| O4 | B7 | 1.543686 |
| O4 | H6 | 0.979656 |
| O5 | B7 | 1.429891 |
| O5 | H25 | 0.970669 |
| B7 | O8 | 1.550964 |
| B7 | C9 | 1.612037 |
| O8 | H26 | 0.983985 |
| C9 | C11 | 1.431763 |
| C9 | C10 | 1.393800 |
| C10 | H21 | 1.101741 |
| C10 | C14 | 1.424167 |
| C11 | C12 | 1.385300 |
| C11 | H19 | 1.101900 |
| C12 | H20 | 1.101764 |
| C12 | C13 | 1.427234 |
| C13 | C18 | 1.420008 |
| C13 | C14 | 1.443659 |
| C14 | C15 | 1.427225 |
| C15 | H23 | 1.101082 |
| C15 | C16 | 1.382641 |
| C16 | C17 | 1.433017 |
| C16 | H24 | 1.099132 |
| C17 | C18 | 1.398933 |
| C17 | C75 | 1.433080 |
| C18 | H22 | 1.100192 |
| P27 | C28 | 1.863008 |
| P27 | C62 | 1.917589 |
| P27 | C49 | 1.934983 |
| C28 | C29 | 1.415442 |
| C28 | C37 | 1.428900 |
| C29 | C30 | 1.399154 |
| C29 | H36 | 1.096103 |
| C30 | H31 | 1.100195 |
| C30 | C32 | 1.400824 |
| C32 | C34 | 1.397524 |
| C32 | H33 | 1.100380 |
| C34 | H35 | 1.100236 |
| C34 | C37 | 1.416883 |
| C37 | C38 | 1.492433 |
| C38 | C47 | 1.412105 |
| C38 | C39 | 1.416974 |
| C39 | H40 | 1.101425 |
| C39 | C41 | 1.404151 |
| C41 | H42 | 1.099491 |
| C41 | C43 | 1.405334 |
| C43 | C45 | 1.402972 |
| C43 | H44 | 1.100617 |
| C45 | C47 | 1.405828 |
| C45 | H46 | 1.100118 |
| C47 | H48 | 1.095503 |
| C49 | C50 | 1.544727 |
| C49 | C58 | 1.540313 |
| C49 | C54 | 1.538031 |
| C50 | H53 | 1.106852 |
| C50 | H51 | 1.106036 |
| C50 | H52 | 1.110480 |
| C54 | H56 | 1.110565 |
| C54 | H55 | 1.106219 |
| C54 | H57 | 1.106467 |
| C58 | H60 | 1.107244 |
| C58 | H59 | 1.110488 |
| C58 | H61 | 1.107317 |
| C62 | C63 | 1.540600 |
| C62 | C71 | 1.540258 |
| C62 | C67 | 1.538096 |
| C63 | H66 | 1.106883 |
| C63 | H65 | 1.110635 |
| C63 | H64 | 1.109495 |
| C67 | H70 | 1.104754 |
| C67 | H68 | 1.106773 |
| C67 | H69 | 1.110769 |
| C71 | H72 | 1.110774 |
| C71 | H73 | 1.108381 |
| C71 | H74 | 1.107261 |
| C75 | N76 | 1.175062 |
Solvation input
| CPCM Dielectric | -0.01990571Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2048.05082706 | Eh |
| Nuclear Repulsion | 5236.36844822 | Eh |
| Electronic Energy | -7284.41927528 | Eh |
| One Electron Energy | -13278.58725962 | Eh |
| Two Electron Energy | 5994.16798434 | Eh |
| Potential Energy | -4009.68131000 | Eh |
| Kinetic Energy | 1961.63048293 | Eh |
| Virial Ratio | 2.04405536 | |
| MP2 Energy | -2051.28582137 | Eh |
| Dispersion correction | -0.076370767 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.07295 | 16.51373 | 4.44078 |
| y | -57.37050 | 57.24768 | -0.12282 |
| z | 65.53115 | -65.14047 | 0.39068 |
| μ [Debye] | 11.33546 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2048.05082706 | Eh |
| CPCM Dielectric | -0.01990571 | Eh |
| Nuclear Repulsion | 5236.36844822 | Eh |
| MP2 Energy | -2051.28582137 | Eh |
| Dispersion correction | -0.076370767 | Eh |
Report data
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