GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6cn02-ts-rxt-c1/3t-tbujohnphos-6cn02-ts-rxt-c1-orcasp 3t_tbujohnphos_6cn02_ts_rxt_c1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5376 |
| 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 | O7 | 2.003951 |
| Pd1 | O2 | 2.119130 |
| Pd1 | P27 | 2.254836 |
| O2 | H4 | 0.978876 |
| O2 | B5 | 1.562428 |
| O3 | B5 | 1.441163 |
| O3 | H26 | 0.971748 |
| B5 | C9 | 1.646190 |
| B5 | O6 | 1.461126 |
| O6 | H25 | 0.973606 |
| O7 | H8 | 0.980661 |
| C9 | C11 | 1.434848 |
| C9 | C10 | 1.403799 |
| C10 | H21 | 1.102682 |
| C10 | C14 | 1.427418 |
| C11 | H19 | 1.101076 |
| C11 | C12 | 1.382709 |
| C12 | H20 | 1.101876 |
| C12 | C13 | 1.430208 |
| C13 | C18 | 1.418869 |
| C13 | C14 | 1.442881 |
| C14 | C15 | 1.426171 |
| C15 | C16 | 1.383537 |
| C15 | H23 | 1.100974 |
| C16 | H24 | 1.099081 |
| C16 | C17 | 1.431957 |
| C17 | C18 | 1.399839 |
| C17 | C75 | 1.433522 |
| C18 | H22 | 1.100217 |
| P27 | C28 | 1.857080 |
| P27 | C62 | 1.915152 |
| P27 | C49 | 1.924992 |
| C28 | C29 | 1.423835 |
| C28 | C47 | 1.416433 |
| C29 | C41 | 1.416171 |
| C29 | C30 | 1.491746 |
| C30 | C31 | 1.414215 |
| C30 | C39 | 1.408853 |
| C31 | H38 | 1.100386 |
| C31 | C32 | 1.402521 |
| C32 | H33 | 1.100571 |
| C32 | C34 | 1.406823 |
| C34 | C36 | 1.402350 |
| C34 | H35 | 1.100747 |
| C36 | H37 | 1.097675 |
| C36 | C39 | 1.405712 |
| C39 | H40 | 1.097977 |
| C41 | C43 | 1.397727 |
| C41 | H42 | 1.100309 |
| C43 | H44 | 1.100389 |
| C43 | C45 | 1.401000 |
| C45 | H46 | 1.100191 |
| C45 | C47 | 1.398843 |
| C47 | H48 | 1.095958 |
| C49 | C58 | 1.541330 |
| C49 | C54 | 1.542542 |
| C49 | C50 | 1.537679 |
| C50 | H53 | 1.106415 |
| C50 | H51 | 1.106339 |
| C50 | H52 | 1.110619 |
| C54 | H55 | 1.105871 |
| C54 | H56 | 1.110646 |
| C54 | H57 | 1.106388 |
| C58 | H61 | 1.107698 |
| C58 | H59 | 1.110637 |
| C58 | H60 | 1.106969 |
| C62 | C67 | 1.542982 |
| C62 | C71 | 1.536582 |
| C62 | C63 | 1.535292 |
| C63 | H66 | 1.106059 |
| C63 | H64 | 1.106420 |
| C63 | H65 | 1.110931 |
| C67 | H68 | 1.109042 |
| C67 | H69 | 1.110687 |
| C67 | H70 | 1.111704 |
| C71 | H73 | 1.106447 |
| C71 | H72 | 1.109371 |
| C71 | H74 | 1.104505 |
| C75 | N76 | 1.174803 |
Solvation input
| CPCM Dielectric | -0.02188237Eh |
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 | -2048.02005507 | Eh |
| Nuclear Repulsion | 5321.43301266 | Eh |
| Electronic Energy | -7369.45306773 | Eh |
| One Electron Energy | -13448.11276232 | Eh |
| Two Electron Energy | 6078.65969459 | Eh |
| Potential Energy | -4009.75772948 | Eh |
| Kinetic Energy | 1961.73767441 | Eh |
| Virial Ratio | 2.04398263 | |
| MP2 Energy | -2051.25853052 | Eh |
| Dispersion correction | -0.078908591 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.67308 | -35.66892 | 3.00416 |
| y | 12.84388 | -10.28312 | 2.56076 |
| z | -75.20883 | 76.11680 | 0.90797 |
| μ [Debye] | 10.29565 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2048.02005507 | Eh |
| CPCM Dielectric | -0.02188237 | Eh |
| Nuclear Repulsion | 5321.43301266 | Eh |
| MP2 Energy | -2051.25853052 | Eh |
| Dispersion correction | -0.078908591 | Eh |
Report data
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