GENERAL INFO
| Title: | /3aa-adbrettphos/3aa-adbrettphos-12-ts-rxt-t1/3aa-adbrettphos-12-ts-rxt-t1-orcasp 3aa-adbrettphos-12-ts-rxt-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5126 |
| 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 | 1.988282 |
| Pd1 | O4 | 2.055942 |
| Pd1 | P28 | 2.282886 |
| O2 | H3 | 0.979281 |
| O4 | B7 | 1.586012 |
| O4 | H6 | 0.984455 |
| O5 | B7 | 1.440431 |
| O5 | H26 | 0.973783 |
| B7 | C9 | 1.623904 |
| B7 | O8 | 1.473663 |
| O8 | H27 | 0.972181 |
| C9 | C10 | 1.391516 |
| C9 | C11 | 1.428421 |
| C10 | H21 | 1.115873 |
| C10 | C14 | 1.424511 |
| C11 | H19 | 1.101499 |
| C11 | C12 | 1.387328 |
| C12 | H20 | 1.102348 |
| C12 | C13 | 1.426626 |
| C13 | C14 | 1.443922 |
| C13 | C18 | 1.426251 |
| C14 | C15 | 1.426116 |
| C15 | C16 | 1.387638 |
| C15 | H24 | 1.100704 |
| C16 | H25 | 1.100870 |
| C16 | C17 | 1.422263 |
| C17 | C18 | 1.387789 |
| C17 | H22 | 1.100871 |
| C18 | H23 | 1.101832 |
| P28 | C29 | 1.930152 |
| P28 | C79 | 1.885263 |
| P28 | C54 | 1.919932 |
| C29 | C51 | 1.552871 |
| C29 | C48 | 1.549345 |
| C29 | C30 | 1.548816 |
| C30 | H31 | 1.109058 |
| C30 | C33 | 1.540557 |
| C30 | H32 | 1.108009 |
| C33 | H34 | 1.111199 |
| C33 | C45 | 1.539517 |
| C33 | C35 | 1.539692 |
| C35 | H36 | 1.111972 |
| C35 | H44 | 1.111388 |
| C35 | C37 | 1.540417 |
| C37 | H38 | 1.111636 |
| C37 | C39 | 1.537400 |
| C37 | C48 | 1.547209 |
| C39 | H42 | 1.111537 |
| C39 | C40 | 1.536584 |
| C39 | H43 | 1.111660 |
| C40 | C51 | 1.542402 |
| C40 | H41 | 1.110281 |
| C40 | C45 | 1.539303 |
| C45 | H46 | 1.110446 |
| C45 | H47 | 1.111407 |
| C48 | H50 | 1.108717 |
| C48 | H49 | 1.099236 |
| C51 | H52 | 1.105294 |
| C51 | H53 | 1.110207 |
| C54 | C73 | 1.549064 |
| C54 | C76 | 1.549039 |
| C54 | C55 | 1.549571 |
| C55 | H57 | 1.104612 |
| C55 | H56 | 1.108658 |
| C55 | C58 | 1.541719 |
| C58 | H59 | 1.110983 |
| C58 | C70 | 1.540116 |
| C58 | C60 | 1.538057 |
| C60 | H69 | 1.111353 |
| C60 | C62 | 1.538280 |
| C60 | H61 | 1.111833 |
| C62 | C73 | 1.547381 |
| C62 | H63 | 1.111658 |
| C62 | C64 | 1.538543 |
| C64 | H68 | 1.111510 |
| C64 | H67 | 1.111648 |
| C64 | C65 | 1.537617 |
| C65 | C70 | 1.539994 |
| C65 | C76 | 1.541203 |
| C65 | H66 | 1.110864 |
| C70 | H71 | 1.109629 |
| C70 | H72 | 1.111429 |
| C73 | H74 | 1.105524 |
| C73 | H75 | 1.107643 |
| C76 | H78 | 1.110459 |
| C76 | H77 | 1.104461 |
| C79 | C96 | 1.425631 |
| C79 | C80 | 1.431165 |
| C80 | O91 | 1.363170 |
| C80 | C81 | 1.400774 |
| C81 | H82 | 1.096956 |
| C81 | C83 | 1.397841 |
| C83 | H84 | 1.097355 |
| C83 | C85 | 1.399528 |
| C85 | C96 | 1.431454 |
| C85 | O86 | 1.364991 |
| O86 | C87 | 1.413299 |
| C87 | H90 | 1.105518 |
| C87 | H88 | 1.113667 |
| C87 | H89 | 1.113334 |
| O91 | C92 | 1.413975 |
| C92 | H93 | 1.111996 |
| C92 | H95 | 1.112788 |
| C92 | H94 | 1.106486 |
| C96 | C97 | 1.504698 |
| C97 | C98 | 1.429965 |
| C97 | C124 | 1.422022 |
| C98 | C109 | 1.409967 |
| C98 | C99 | 1.533169 |
| C99 | C105 | 1.539096 |
| C99 | C100 | 1.541509 |
| C99 | H104 | 1.108093 |
| C100 | H101 | 1.109572 |
| C100 | H102 | 1.105001 |
| C100 | H103 | 1.109898 |
| C105 | H108 | 1.109795 |
| C105 | H106 | 1.107478 |
| C105 | H107 | 1.109246 |
| C109 | C111 | 1.404196 |
| C109 | H110 | 1.097905 |
| C111 | C114 | 1.523168 |
| C111 | C112 | 1.405190 |
| C112 | C124 | 1.404915 |
| C112 | H113 | 1.101353 |
| C114 | H115 | 1.111173 |
| C114 | C120 | 1.541508 |
| C114 | C116 | 1.530481 |
| C116 | H118 | 1.106850 |
| C116 | H117 | 1.108599 |
| C116 | H119 | 1.110571 |
| C120 | H121 | 1.109487 |
| C120 | H122 | 1.107896 |
| C120 | H123 | 1.110370 |
| C124 | C125 | 1.525406 |
| C125 | C131 | 1.535119 |
| C125 | H126 | 1.107801 |
| C125 | C127 | 1.541332 |
| C127 | H129 | 1.109770 |
| C127 | H128 | 1.105027 |
| C127 | H130 | 1.110134 |
| C131 | H134 | 1.109577 |
| C131 | H133 | 1.109794 |
| C131 | H132 | 1.106050 |
Solvation input
| CPCM Dielectric | -0.01890941Eh |
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 | -3000.10819766 | Eh |
| Nuclear Repulsion | 11776.94756992 | Eh |
| Electronic Energy | -14777.05576757 | Eh |
| One Electron Energy | -27631.70506399 | Eh |
| Two Electron Energy | 12854.64929642 | Eh |
| Potential Energy | -5909.98636993 | Eh |
| Kinetic Energy | 2909.87817227 | Eh |
| Virial Ratio | 2.03100818 | |
| MP2 Energy | -3005.19949029 | Eh |
| Dispersion correction | -0.136622784 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.98300 | 37.22766 | -3.75534 |
| y | 74.56524 | -72.29436 | 2.27088 |
| z | -74.88137 | 73.55751 | -1.32386 |
| μ [Debye] | 11.65133 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3000.10819766 | Eh |
| CPCM Dielectric | -0.01890941 | Eh |
| Nuclear Repulsion | 11776.94756992 | Eh |
| MP2 Energy | -3005.19949029 | Eh |
| Dispersion correction | -0.136622784 | Eh |
Report data
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