GENERAL INFO
| Title: | /3aa-adbrettphos/3aa-adbrettphos-07-ts-c2-c3/3aa-adbrettphos-07-ts-c2-c3-orcasp 3aa-adbrettphos-07-ts-c2-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5136 |
| 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 | C17 | 1.970095 |
| Pd1 | O7 | 2.208802 |
| Pd1 | P31 | 2.278601 |
| O2 | H3 | 0.974570 |
| O2 | B4 | 1.487095 |
| B4 | O6 | 1.484159 |
| B4 | O5 | 1.431828 |
| B4 | O7 | 1.539444 |
| O5 | H29 | 0.971489 |
| O6 | H30 | 0.973600 |
| O7 | H8 | 0.975507 |
| O9 | H11 | 0.975931 |
| O9 | H10 | 1.009555 |
| H12 | C14 | 1.099895 |
| H13 | C15 | 1.101970 |
| C14 | C17 | 1.434823 |
| C14 | C15 | 1.387220 |
| C15 | C18 | 1.425655 |
| H16 | C19 | 1.101599 |
| C17 | C20 | 1.389903 |
| C18 | C19 | 1.424785 |
| C18 | C21 | 1.441688 |
| C19 | C22 | 1.388469 |
| C20 | H24 | 1.096188 |
| C20 | C21 | 1.427476 |
| C21 | C25 | 1.426383 |
| C22 | C26 | 1.421569 |
| C22 | H23 | 1.100567 |
| C25 | H27 | 1.101714 |
| C25 | C26 | 1.388065 |
| C26 | H28 | 1.100893 |
| P31 | C32 | 1.924290 |
| P31 | C57 | 1.949384 |
| P31 | C82 | 1.907749 |
| C32 | C51 | 1.558389 |
| C32 | C54 | 1.542228 |
| C32 | C33 | 1.543819 |
| C33 | C36 | 1.540943 |
| C33 | H35 | 1.100355 |
| C33 | H34 | 1.105277 |
| C36 | C48 | 1.538211 |
| C36 | H37 | 1.111300 |
| C36 | C38 | 1.536682 |
| C38 | H47 | 1.111603 |
| C38 | H39 | 1.111278 |
| C38 | C40 | 1.537610 |
| C40 | H41 | 1.110971 |
| C40 | C51 | 1.541778 |
| C40 | C42 | 1.541031 |
| C42 | C43 | 1.538858 |
| C42 | H46 | 1.111387 |
| C42 | H45 | 1.111824 |
| C43 | C54 | 1.544906 |
| C43 | H44 | 1.111360 |
| C43 | C48 | 1.538153 |
| C48 | H50 | 1.111971 |
| C48 | H49 | 1.108670 |
| C51 | H53 | 1.103670 |
| C51 | H52 | 1.111714 |
| C54 | H56 | 1.108025 |
| C54 | H55 | 1.104883 |
| C57 | C79 | 1.542619 |
| C57 | C76 | 1.551183 |
| C57 | C58 | 1.549644 |
| C58 | C61 | 1.541777 |
| C58 | H59 | 1.107164 |
| C58 | H60 | 1.105758 |
| C61 | H62 | 1.110949 |
| C61 | C73 | 1.539286 |
| C61 | C63 | 1.536836 |
| C63 | H72 | 1.111437 |
| C63 | C65 | 1.536894 |
| C63 | H64 | 1.111320 |
| C65 | H66 | 1.111257 |
| C65 | C76 | 1.542341 |
| C65 | C67 | 1.539538 |
| C67 | H71 | 1.111394 |
| C67 | H70 | 1.111396 |
| C67 | C68 | 1.538342 |
| C68 | H69 | 1.111483 |
| C68 | C79 | 1.545408 |
| C68 | C73 | 1.539315 |
| C73 | H74 | 1.111702 |
| C73 | H75 | 1.111438 |
| C76 | H77 | 1.106215 |
| C76 | H78 | 1.105167 |
| C79 | H81 | 1.108612 |
| C79 | H80 | 1.103740 |
| C82 | C83 | 1.443806 |
| C82 | C99 | 1.432748 |
| C83 | O94 | 1.359446 |
| C83 | C84 | 1.401180 |
| C84 | H85 | 1.097002 |
| C84 | C86 | 1.395372 |
| C86 | C88 | 1.398090 |
| C86 | H87 | 1.097255 |
| C88 | O89 | 1.369712 |
| C88 | C99 | 1.433678 |
| O89 | C90 | 1.412867 |
| C90 | H92 | 1.113686 |
| C90 | H91 | 1.105733 |
| C90 | H93 | 1.113512 |
| O94 | C95 | 1.416669 |
| C95 | H96 | 1.112465 |
| C95 | H98 | 1.113371 |
| C95 | H97 | 1.105882 |
| C99 | C100 | 1.512046 |
| C100 | C127 | 1.424366 |
| C100 | C101 | 1.429512 |
| C101 | C102 | 1.531596 |
| C101 | C112 | 1.406853 |
| C102 | C103 | 1.541967 |
| C102 | H107 | 1.109153 |
| C102 | C108 | 1.536342 |
| C103 | H104 | 1.104136 |
| C103 | H106 | 1.108499 |
| C103 | H105 | 1.110147 |
| C108 | H111 | 1.106541 |
| C108 | H110 | 1.109636 |
| C108 | H109 | 1.106927 |
| C112 | H113 | 1.100504 |
| C112 | C114 | 1.403286 |
| C114 | C117 | 1.522158 |
| C114 | C115 | 1.402571 |
| C115 | C127 | 1.406925 |
| C115 | H116 | 1.101088 |
| C117 | H118 | 1.112101 |
| C117 | C123 | 1.537255 |
| C117 | C119 | 1.539073 |
| C119 | H122 | 1.109638 |
| C119 | H121 | 1.110041 |
| C119 | H120 | 1.108308 |
| C123 | H125 | 1.109883 |
| C123 | H124 | 1.107974 |
| C123 | H126 | 1.109306 |
| C127 | C128 | 1.527502 |
| C128 | C134 | 1.539235 |
| C128 | H129 | 1.106384 |
| C128 | C130 | 1.541179 |
| C130 | H133 | 1.104233 |
| C130 | H131 | 1.109801 |
| C130 | H132 | 1.110054 |
| C134 | H136 | 1.109446 |
| C134 | H135 | 1.109156 |
| C134 | H137 | 1.106427 |
Solvation input
| CPCM Dielectric | -0.01918047Eh |
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 | -3076.41196377 | Eh |
| Nuclear Repulsion | 12182.25853343 | Eh |
| Electronic Energy | -15258.67049720 | Eh |
| One Electron Energy | -28546.40796149 | Eh |
| Two Electron Energy | 13287.73746429 | Eh |
| Potential Energy | -6062.45643504 | Eh |
| Kinetic Energy | 2986.04447127 | Eh |
| Virial Ratio | 2.03026328 | |
| MP2 Energy | -3081.6318319 | Eh |
| Dispersion correction | -0.139412544 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -232.92556 | 230.69121 | -2.23435 |
| y | 85.49254 | -84.03400 | 1.45854 |
| z | 13.15809 | -11.43919 | 1.71890 |
| μ [Debye] | 8.06767 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3076.41196377 | Eh |
| CPCM Dielectric | -0.01918047 | Eh |
| Nuclear Repulsion | 12182.25853343 | Eh |
| MP2 Energy | -3081.6318319 | Eh |
| Dispersion correction | -0.139412544 | Eh |
Report data
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