GENERAL INFO
| Title: | /3aa-adbrettphos/3aa-adbrettphos-15-t2/3aa-adbrettphos-15-t2-orcasp 3aa-adbrettphos-15-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5120 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C53H72BO6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.003466 |
| Pd1 | C9 | 2.001309 |
| Pd1 | O4 | 2.224526 |
| Pd1 | P28 | 2.503797 |
| O2 | H3 | 0.977626 |
| O4 | B7 | 1.400734 |
| O4 | H6 | 0.991203 |
| O5 | H27 | 0.975779 |
| O5 | B7 | 1.367476 |
| B7 | O8 | 1.370028 |
| O8 | H26 | 0.973257 |
| C9 | C10 | 1.393374 |
| C9 | C11 | 1.431415 |
| C10 | H21 | 1.099714 |
| C10 | C14 | 1.428126 |
| C11 | C12 | 1.389171 |
| C11 | H19 | 1.100525 |
| C12 | C13 | 1.425844 |
| C12 | H20 | 1.102555 |
| C13 | C18 | 1.425738 |
| C13 | C14 | 1.442980 |
| C14 | C15 | 1.427117 |
| C15 | H24 | 1.102031 |
| C15 | C16 | 1.387473 |
| C16 | C17 | 1.422013 |
| C16 | H25 | 1.100948 |
| C17 | H22 | 1.100672 |
| C17 | C18 | 1.387749 |
| C18 | H23 | 1.101728 |
| P28 | C79 | 1.892148 |
| P28 | C54 | 1.932026 |
| P28 | C29 | 1.919851 |
| C29 | C30 | 1.552939 |
| C29 | C48 | 1.546106 |
| C29 | C51 | 1.549507 |
| C30 | H31 | 1.109536 |
| C30 | C33 | 1.541771 |
| C30 | H32 | 1.108568 |
| C33 | C35 | 1.538380 |
| C33 | H34 | 1.111196 |
| C33 | C45 | 1.540216 |
| C35 | C37 | 1.539033 |
| C35 | H36 | 1.112084 |
| C35 | H44 | 1.111939 |
| C37 | H38 | 1.112092 |
| C37 | C39 | 1.539017 |
| C37 | C48 | 1.547396 |
| C39 | H42 | 1.112108 |
| C39 | H43 | 1.111961 |
| C39 | C40 | 1.537723 |
| C40 | C45 | 1.540109 |
| C40 | C51 | 1.540845 |
| C40 | H41 | 1.111628 |
| C45 | H47 | 1.111973 |
| C45 | H46 | 1.109295 |
| C48 | H50 | 1.108295 |
| C48 | H49 | 1.105582 |
| C51 | H53 | 1.111535 |
| C51 | H52 | 1.104858 |
| C54 | C76 | 1.555440 |
| C54 | C73 | 1.547507 |
| C54 | C55 | 1.547762 |
| C55 | H56 | 1.108561 |
| C55 | C58 | 1.541194 |
| C55 | H57 | 1.108194 |
| C58 | H59 | 1.111837 |
| C58 | C70 | 1.539012 |
| C58 | C60 | 1.539768 |
| C60 | C62 | 1.540560 |
| C60 | H69 | 1.111656 |
| C60 | H61 | 1.112171 |
| C62 | C73 | 1.544706 |
| C62 | H63 | 1.111749 |
| C62 | C64 | 1.538300 |
| C64 | H67 | 1.111517 |
| C64 | C65 | 1.537405 |
| C64 | H68 | 1.111940 |
| C65 | C76 | 1.543179 |
| C65 | H66 | 1.110785 |
| C65 | C70 | 1.540093 |
| C70 | H72 | 1.112104 |
| C70 | H71 | 1.108540 |
| C73 | H74 | 1.100354 |
| C73 | H75 | 1.108350 |
| C76 | H78 | 1.109690 |
| C76 | H77 | 1.106030 |
| C79 | C80 | 1.430453 |
| C79 | C96 | 1.425478 |
| C80 | C81 | 1.401750 |
| C80 | O91 | 1.362316 |
| C81 | H82 | 1.097165 |
| C81 | C83 | 1.398584 |
| C83 | H84 | 1.097354 |
| C83 | C85 | 1.398738 |
| C85 | C96 | 1.429785 |
| C85 | O86 | 1.370453 |
| O86 | C87 | 1.413589 |
| C87 | H90 | 1.113749 |
| C87 | H88 | 1.113219 |
| C87 | H89 | 1.105701 |
| O91 | C92 | 1.412340 |
| C92 | H93 | 1.112594 |
| C92 | H94 | 1.106562 |
| C92 | H95 | 1.112962 |
| C96 | C97 | 1.507219 |
| C97 | C124 | 1.422136 |
| C97 | C98 | 1.430819 |
| C98 | C99 | 1.532605 |
| C98 | C109 | 1.413086 |
| C99 | C100 | 1.542374 |
| C99 | C105 | 1.536943 |
| C99 | H104 | 1.108052 |
| C100 | H103 | 1.109252 |
| C100 | H102 | 1.110271 |
| C100 | H101 | 1.104979 |
| C105 | H108 | 1.108566 |
| C105 | H107 | 1.105857 |
| C105 | H106 | 1.109612 |
| C109 | H110 | 1.101985 |
| C109 | C111 | 1.409128 |
| C111 | C114 | 1.522405 |
| C111 | C112 | 1.400861 |
| C112 | C124 | 1.406972 |
| C112 | H113 | 1.101282 |
| C114 | C120 | 1.538782 |
| C114 | H115 | 1.111452 |
| C114 | C116 | 1.535007 |
| C116 | H119 | 1.108514 |
| C116 | H118 | 1.111691 |
| C116 | H117 | 1.109400 |
| C120 | H121 | 1.110130 |
| C120 | H122 | 1.109387 |
| C120 | H123 | 1.108135 |
| C124 | C125 | 1.524462 |
| C125 | C127 | 1.541576 |
| C125 | H126 | 1.107378 |
| C125 | C131 | 1.536453 |
| C127 | H129 | 1.109414 |
| C127 | H128 | 1.104936 |
| C127 | H130 | 1.110420 |
| C131 | H133 | 1.110786 |
| C131 | H134 | 1.110018 |
| C131 | H132 | 1.109524 |
Solvation input
| CPCM Dielectric | -0.01853298Eh |
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 | -3000.14027358 | Eh |
| Nuclear Repulsion | 11699.47870301 | Eh |
| Electronic Energy | -14699.61897660 | Eh |
| One Electron Energy | -27477.47043103 | Eh |
| Two Electron Energy | 12777.85145443 | Eh |
| Potential Energy | -5910.04506251 | Eh |
| Kinetic Energy | 2909.90478892 | Eh |
| Virial Ratio | 2.03100977 | |
| MP2 Energy | -3005.23029504 | Eh |
| Dispersion correction | -0.135225665 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 64.45971 | -63.07354 | 1.38617 |
| y | 94.30719 | -91.00693 | 3.30026 |
| z | 10.56511 | -9.23668 | 1.32843 |
| μ [Debye] | 9.70483 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3000.14027358 | Eh |
| CPCM Dielectric | -0.01853298 | Eh |
| Nuclear Repulsion | 11699.47870301 | Eh |
| MP2 Energy | -3005.23029504 | Eh |
| Dispersion correction | -0.135225665 | Eh |
Report data
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