GENERAL INFO
| Title: | /3aa-adbrettphos/3aa-adbrettphos-08-c3-boh3/3aa-adbrettphos-08-c3-boh3-orcasp 3aa-adbrettphos-08-c3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5134 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C53H74BO7PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O9 | 2.182467 |
| Pd1 | O7 | 2.196374 |
| Pd1 | C17 | 1.982946 |
| Pd1 | P31 | 2.304379 |
| O2 | H3 | 0.972657 |
| O2 | B4 | 1.448783 |
| B4 | O5 | 1.510828 |
| B4 | O7 | 1.536700 |
| B4 | O6 | 1.443759 |
| O5 | H29 | 0.974474 |
| O6 | H30 | 0.971303 |
| O7 | H8 | 0.975018 |
| O9 | H11 | 0.975762 |
| O9 | H10 | 1.042746 |
| H12 | C14 | 1.100917 |
| H13 | C15 | 1.102038 |
| C14 | C17 | 1.435427 |
| C14 | C15 | 1.386473 |
| C15 | C18 | 1.425963 |
| H16 | C19 | 1.101619 |
| C17 | C20 | 1.390427 |
| C18 | C21 | 1.441467 |
| C18 | C19 | 1.424836 |
| C19 | C22 | 1.388541 |
| C20 | H24 | 1.096984 |
| C20 | C21 | 1.428891 |
| C21 | C25 | 1.426007 |
| C22 | C26 | 1.421366 |
| C22 | H23 | 1.100599 |
| C25 | H27 | 1.101788 |
| C25 | C26 | 1.388320 |
| C26 | H28 | 1.100895 |
| P31 | C82 | 1.906085 |
| P31 | C32 | 1.920101 |
| P31 | C57 | 1.952892 |
| C32 | C33 | 1.558721 |
| C32 | C51 | 1.543257 |
| C32 | C54 | 1.543946 |
| C33 | C36 | 1.542474 |
| C33 | H34 | 1.104913 |
| C33 | H35 | 1.113593 |
| C36 | H37 | 1.111120 |
| C36 | C38 | 1.540764 |
| C36 | C48 | 1.537882 |
| C38 | H47 | 1.111354 |
| C38 | C40 | 1.538973 |
| C38 | H39 | 1.111891 |
| C40 | C42 | 1.538034 |
| C40 | C51 | 1.544181 |
| C40 | H41 | 1.111262 |
| C42 | H46 | 1.111987 |
| C42 | H45 | 1.108691 |
| C42 | C43 | 1.538070 |
| C43 | C48 | 1.536720 |
| C43 | C54 | 1.541248 |
| C43 | H44 | 1.111230 |
| C48 | H50 | 1.111589 |
| C48 | H49 | 1.111128 |
| C51 | H53 | 1.105168 |
| C51 | H52 | 1.107588 |
| C54 | H56 | 1.100239 |
| C54 | H55 | 1.105212 |
| C57 | C58 | 1.542635 |
| C57 | C79 | 1.550073 |
| C57 | C76 | 1.550000 |
| C58 | H60 | 1.108584 |
| C58 | C61 | 1.546046 |
| C58 | H59 | 1.103786 |
| C61 | C73 | 1.538417 |
| C61 | H62 | 1.111742 |
| C61 | C63 | 1.539321 |
| C63 | C65 | 1.538989 |
| C63 | H64 | 1.112228 |
| C63 | H72 | 1.111426 |
| C65 | C76 | 1.541889 |
| C65 | H66 | 1.111416 |
| C65 | C67 | 1.537271 |
| C67 | H70 | 1.110866 |
| C67 | C68 | 1.536787 |
| C67 | H71 | 1.111871 |
| C68 | C79 | 1.543518 |
| C68 | H69 | 1.111553 |
| C68 | C73 | 1.539029 |
| C73 | H74 | 1.111775 |
| C73 | H75 | 1.111605 |
| C76 | H78 | 1.104605 |
| C76 | H77 | 1.106144 |
| C79 | H80 | 1.105964 |
| C79 | H81 | 1.104695 |
| C82 | C83 | 1.441348 |
| C82 | C99 | 1.431895 |
| C83 | C84 | 1.400437 |
| C83 | O94 | 1.357753 |
| C84 | H85 | 1.096988 |
| C84 | C86 | 1.395695 |
| C86 | C88 | 1.398264 |
| C86 | H87 | 1.097256 |
| C88 | C99 | 1.434087 |
| C88 | O89 | 1.369838 |
| O89 | C90 | 1.412779 |
| C90 | H93 | 1.113702 |
| C90 | H92 | 1.105735 |
| C90 | H91 | 1.113529 |
| O94 | C95 | 1.416211 |
| C95 | H97 | 1.112982 |
| C95 | H98 | 1.106827 |
| C95 | H96 | 1.113304 |
| C99 | C100 | 1.512160 |
| C100 | C127 | 1.424353 |
| C100 | C101 | 1.429534 |
| C101 | C112 | 1.406812 |
| C101 | C102 | 1.531458 |
| C102 | H107 | 1.109229 |
| C102 | C108 | 1.536159 |
| C102 | C103 | 1.541885 |
| C103 | H104 | 1.108519 |
| C103 | H106 | 1.110175 |
| C103 | H105 | 1.104006 |
| C108 | H111 | 1.106591 |
| C108 | H110 | 1.106580 |
| C108 | H109 | 1.109609 |
| C112 | H113 | 1.100443 |
| C112 | C114 | 1.403265 |
| C114 | C117 | 1.522165 |
| C114 | C115 | 1.402479 |
| C115 | H116 | 1.101039 |
| C115 | C127 | 1.407026 |
| C117 | C119 | 1.539001 |
| C117 | C123 | 1.537364 |
| C117 | H118 | 1.112107 |
| C119 | H122 | 1.108300 |
| C119 | H120 | 1.110035 |
| C119 | H121 | 1.109645 |
| C123 | H124 | 1.107953 |
| C123 | H125 | 1.109904 |
| C123 | H126 | 1.109335 |
| C127 | C128 | 1.527355 |
| C128 | C134 | 1.539156 |
| C128 | H129 | 1.106235 |
| C128 | C130 | 1.541199 |
| C130 | H133 | 1.110104 |
| C130 | H132 | 1.109777 |
| C130 | H131 | 1.104297 |
| C134 | H135 | 1.109059 |
| C134 | H137 | 1.106554 |
| C134 | H136 | 1.109498 |
Solvation input
| CPCM Dielectric | -0.01871359Eh |
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 | -3076.42013962 | Eh |
| Nuclear Repulsion | 12172.46852793 | Eh |
| Electronic Energy | -15248.88866755 | Eh |
| One Electron Energy | -28527.61897486 | Eh |
| Two Electron Energy | 13278.73030730 | Eh |
| Potential Energy | -6062.40580408 | Eh |
| Kinetic Energy | 2985.98566446 | Eh |
| Virial Ratio | 2.03028631 | |
| MP2 Energy | -3081.63881466 | Eh |
| Dispersion correction | -0.139103106 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -224.95477 | 223.17741 | -1.77736 |
| y | 103.76881 | -103.04950 | 0.71931 |
| z | 27.94848 | -26.95376 | 0.99473 |
| μ [Debye] | 5.49046 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3076.42013962 | Eh |
| CPCM Dielectric | -0.01871359 | Eh |
| Nuclear Repulsion | 12172.46852793 | Eh |
| MP2 Energy | -3081.63881466 | Eh |
| Dispersion correction | -0.139103106 | Eh |
Report data
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