GENERAL INFO
| Title: | /3aa-adbrettphos/3aa-adbrettphos-18-t3-boh3/3aa-adbrettphos-18-t3-boh3-orcasp 3aa-adbrettphos-18-t3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5114 |
| 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 | C12 | 2.023200 |
| Pd1 | O4 | 2.225066 |
| Pd1 | P31 | 2.447431 |
| Pd1 | O2 | 2.021951 |
| O2 | H3 | 0.978303 |
| O4 | H5 | 0.980472 |
| O4 | H6 | 0.983684 |
| O7 | H8 | 0.990799 |
| O7 | B9 | 1.386401 |
| B9 | O11 | 1.370300 |
| B9 | O10 | 1.383470 |
| O10 | H29 | 0.973238 |
| O11 | H30 | 1.019245 |
| C12 | C14 | 1.435061 |
| C12 | C13 | 1.394732 |
| C13 | C17 | 1.427428 |
| C13 | H24 | 1.101690 |
| C14 | C15 | 1.390688 |
| C14 | H22 | 1.104980 |
| C15 | H23 | 1.102386 |
| C15 | C16 | 1.423791 |
| C16 | C17 | 1.443210 |
| C16 | C21 | 1.426159 |
| C17 | C18 | 1.427067 |
| C18 | H27 | 1.101277 |
| C18 | C19 | 1.386663 |
| C19 | H28 | 1.100785 |
| C19 | C20 | 1.422439 |
| C20 | H25 | 1.100674 |
| C20 | C21 | 1.386825 |
| C21 | H26 | 1.101666 |
| P31 | C32 | 1.946682 |
| P31 | C57 | 1.916618 |
| P31 | C82 | 1.902196 |
| C32 | C33 | 1.549669 |
| C32 | C51 | 1.551632 |
| C32 | C54 | 1.543228 |
| C33 | C36 | 1.542949 |
| C33 | H35 | 1.105562 |
| C33 | H34 | 1.109034 |
| C36 | H37 | 1.111054 |
| C36 | C38 | 1.536405 |
| C36 | C48 | 1.539740 |
| C38 | H47 | 1.111395 |
| C38 | H39 | 1.111317 |
| C38 | C40 | 1.536354 |
| C40 | H41 | 1.111245 |
| C40 | C51 | 1.543100 |
| C40 | C42 | 1.540262 |
| C42 | C43 | 1.538890 |
| C42 | H46 | 1.111408 |
| C42 | H45 | 1.111315 |
| C43 | C48 | 1.539393 |
| C43 | C54 | 1.543107 |
| C43 | H44 | 1.111294 |
| C48 | H50 | 1.111221 |
| C48 | H49 | 1.111698 |
| C51 | H53 | 1.103942 |
| C51 | H52 | 1.109583 |
| C54 | H55 | 1.104942 |
| C54 | H56 | 1.108714 |
| C57 | C79 | 1.544282 |
| C57 | C58 | 1.560838 |
| C57 | C76 | 1.540276 |
| C58 | C61 | 1.545475 |
| C58 | H60 | 1.111939 |
| C58 | H59 | 1.104869 |
| C61 | H62 | 1.111131 |
| C61 | C73 | 1.536752 |
| C61 | C63 | 1.539931 |
| C63 | H72 | 1.111084 |
| C63 | C65 | 1.539222 |
| C63 | H64 | 1.112646 |
| C65 | H66 | 1.111405 |
| C65 | C67 | 1.539338 |
| C65 | C76 | 1.542597 |
| C67 | H71 | 1.111810 |
| C67 | H70 | 1.108921 |
| C67 | C68 | 1.538707 |
| C68 | H69 | 1.111003 |
| C68 | C79 | 1.542981 |
| C68 | C73 | 1.536659 |
| C73 | H75 | 1.111387 |
| C73 | H74 | 1.107533 |
| C76 | H77 | 1.108984 |
| C76 | H78 | 1.104899 |
| C79 | H80 | 1.106146 |
| C79 | H81 | 1.099480 |
| C82 | C99 | 1.427745 |
| C82 | C83 | 1.440567 |
| C83 | O94 | 1.363852 |
| C83 | C84 | 1.400009 |
| C84 | H85 | 1.096919 |
| C84 | C86 | 1.396256 |
| C86 | H87 | 1.097253 |
| C86 | C88 | 1.397245 |
| C88 | C99 | 1.433408 |
| C88 | O89 | 1.369551 |
| O89 | C90 | 1.412381 |
| C90 | H91 | 1.113715 |
| C90 | H92 | 1.105808 |
| C90 | H93 | 1.113683 |
| O94 | C95 | 1.411832 |
| C95 | H98 | 1.113696 |
| C95 | H97 | 1.106131 |
| C95 | H96 | 1.112161 |
| C99 | C100 | 1.507470 |
| C100 | C127 | 1.422513 |
| C100 | C101 | 1.429075 |
| C101 | C102 | 1.533614 |
| C101 | C112 | 1.407048 |
| C102 | C103 | 1.541859 |
| C102 | C108 | 1.537219 |
| C102 | H107 | 1.110070 |
| C103 | H105 | 1.110160 |
| C103 | H104 | 1.104270 |
| C103 | H106 | 1.109152 |
| C108 | H111 | 1.110241 |
| C108 | H109 | 1.106030 |
| C108 | H110 | 1.106826 |
| C112 | H113 | 1.100453 |
| C112 | C114 | 1.404127 |
| C114 | C115 | 1.403249 |
| C114 | C117 | 1.522408 |
| C115 | C127 | 1.406712 |
| C115 | H116 | 1.101282 |
| C117 | C123 | 1.537315 |
| C117 | H118 | 1.112058 |
| C117 | C119 | 1.538966 |
| C119 | H121 | 1.110070 |
| C119 | H122 | 1.109666 |
| C119 | H120 | 1.108319 |
| C123 | H124 | 1.109939 |
| C123 | H126 | 1.107948 |
| C123 | H125 | 1.109354 |
| C127 | C128 | 1.527749 |
| C128 | H129 | 1.107380 |
| C128 | C130 | 1.540924 |
| C128 | C134 | 1.538914 |
| C130 | H132 | 1.104427 |
| C130 | H133 | 1.109862 |
| C130 | H131 | 1.110092 |
| C134 | H137 | 1.109360 |
| C134 | H135 | 1.109552 |
| C134 | H136 | 1.106340 |
Solvation input
| CPCM Dielectric | -0.02239012Eh |
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 | -3076.39630611 | Eh |
| Nuclear Repulsion | 11861.84930342 | Eh |
| Electronic Energy | -14938.24560954 | Eh |
| One Electron Energy | -27905.14818994 | Eh |
| Two Electron Energy | 12966.90258040 | Eh |
| Potential Energy | -6062.22805531 | Eh |
| Kinetic Energy | 2985.83174920 | Eh |
| Virial Ratio | 2.03033143 | |
| MP2 Energy | -3081.60682568 | Eh |
| Dispersion correction | -0.134079904 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 223.21920 | -221.45687 | 1.76233 |
| y | -25.30468 | 28.46224 | 3.15756 |
| z | 7.30106 | -8.13691 | -0.83585 |
| μ [Debye] | 9.43368 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3076.39630611 | Eh |
| CPCM Dielectric | -0.02239012 | Eh |
| Nuclear Repulsion | 11861.84930342 | Eh |
| MP2 Energy | -3081.60682568 | Eh |
| Dispersion correction | -0.134079904 | Eh |
Report data
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