GENERAL INFO
| Title: | TS8-9_dplno |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97647 |
| Program: | Orca 4.0.1.2 - RELEASE |
| Author: | Arranz, Isabel |
| Formula: | C34H45SbF6AuINP |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.400195 |
| C1 | I4 | 2.437981 |
| C1 | C6 | 1.400898 |
| C2 | C12 | 1.405296 |
| C2 | H3 | 1.085954 |
| I4 | Au5 | 2.749794 |
| Au5 | P14 | 2.307447 |
| C6 | H7 | 1.087263 |
| C6 | C8 | 1.405270 |
| C8 | H9 | 1.090659 |
| C8 | C10 | 1.404410 |
| C10 | H11 | 1.090147 |
| C10 | C12 | 1.405544 |
| C12 | H13 | 1.091038 |
| P14 | C15 | 1.845218 |
| P14 | C16 | 1.893466 |
| P14 | C17 | 1.899876 |
| C15 | C18 | 1.413637 |
| C15 | C19 | 1.425359 |
| C16 | C21 | 1.553472 |
| C16 | C20 | 1.555824 |
| C16 | C22 | 1.552278 |
| C17 | C25 | 1.553419 |
| C17 | C24 | 1.562523 |
| C17 | C23 | 1.555196 |
| C18 | H26 | 1.085866 |
| C18 | C27 | 1.399454 |
| C19 | N29 | 1.447703 |
| C19 | C28 | 1.409365 |
| C20 | C32 | 1.547870 |
| C20 | H30 | 1.099405 |
| C20 | H31 | 1.100917 |
| C21 | H35 | 1.096613 |
| C21 | H34 | 1.099430 |
| C21 | C33 | 1.553318 |
| C22 | C36 | 1.547348 |
| C22 | H38 | 1.096959 |
| C22 | H37 | 1.097089 |
| C23 | H39 | 1.097965 |
| C23 | C41 | 1.551815 |
| C23 | H40 | 1.097748 |
| C24 | C42 | 1.548027 |
| C24 | H44 | 1.095378 |
| C24 | H43 | 1.095683 |
| C25 | H46 | 1.100270 |
| C25 | H47 | 1.093543 |
| C25 | C45 | 1.548907 |
| C27 | H48 | 1.090285 |
| C27 | C49 | 1.401927 |
| C28 | C49 | 1.399603 |
| C28 | H50 | 1.089232 |
| N29 | C52 | 1.477654 |
| N29 | C51 | 1.476883 |
| C32 | H53 | 1.101442 |
| C32 | C54 | 1.545848 |
| C32 | C55 | 1.545651 |
| C33 | H56 | 1.101270 |
| C33 | C57 | 1.547576 |
| C33 | C54 | 1.546196 |
| C36 | H58 | 1.101283 |
| C36 | C55 | 1.545243 |
| C36 | C57 | 1.547123 |
| C41 | H59 | 1.101514 |
| C41 | C61 | 1.546079 |
| C41 | C60 | 1.546863 |
| C42 | C61 | 1.545530 |
| C42 | C62 | 1.544701 |
| C42 | H63 | 1.101821 |
| C45 | C62 | 1.546506 |
| C45 | C60 | 1.544868 |
| C45 | H64 | 1.100132 |
| C49 | H65 | 1.090715 |
| C51 | H67 | 1.091649 |
| C51 | H68 | 1.106176 |
| C51 | H66 | 1.099482 |
| C52 | H69 | 1.106686 |
| C52 | H71 | 1.099576 |
| C52 | H70 | 1.091931 |
| C54 | H73 | 1.102511 |
| C54 | H72 | 1.102307 |
| C55 | H75 | 1.102173 |
| C55 | H74 | 1.101281 |
| C57 | H77 | 1.102313 |
| C57 | H76 | 1.102624 |
| C60 | H78 | 1.102473 |
| C60 | H79 | 1.103104 |
| C61 | H81 | 1.102412 |
| C61 | H80 | 1.103241 |
| C62 | H83 | 1.102815 |
| C62 | H82 | 1.097131 |
| Sb84 | F90 | 1.905534 |
| Sb84 | F89 | 1.914012 |
| Sb84 | F88 | 1.904390 |
| Sb84 | F87 | 1.924006 |
| Sb84 | F86 | 1.908806 |
| Sb84 | F85 | 1.919895 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2977.10753003 | Eh |
| Nuclear Repulsion | 8575.22020169 | Eh |
| Electronic Energy | -11552.32773172 | Eh |
| One Electron Energy | -21449.54168790 | Eh |
| Two Electron Energy | 9897.21395618 | Eh |
| Potential Energy | -5533.37945303 | Eh |
| Kinetic Energy | 2556.27192300 | Eh |
| Virial Ratio | 2.16462865 | |
| DLPNO-CCSD(T) CCSD Energy | -2985.99528837 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -2986.35101892 | |
| T1 diagnostic | 0.010647476 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment MDCI
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 417.04694 | -410.40798 | 6.63895 |
| y | 348.99519 | -349.99359 | -0.99840 |
| z | -58.65619 | 59.13352 | 0.47733 |
| μ [Debye] | 17.10771 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2977.10753003 | Eh |
| Final Single Point Energy | -2986.35101892 | Eh |
| Nuclear Repulsion | 8575.22020169 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -2985.99528837 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -2986.35101892 |
Report data
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