GENERAL INFO
| Title: | TS7-8_dplno |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97640 |
| 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 | P70 | 1.842996 |
| C1 | C2 | 1.415075 |
| C1 | C10 | 1.420883 |
| C2 | H3 | 1.086115 |
| C2 | C4 | 1.399513 |
| C4 | H5 | 1.090410 |
| C4 | C6 | 1.403322 |
| C6 | H7 | 1.090989 |
| C6 | C8 | 1.398759 |
| C8 | H9 | 1.090356 |
| C8 | C10 | 1.410331 |
| C10 | N69 | 1.439372 |
| C11 | N69 | 1.470227 |
| C11 | H12 | 1.096389 |
| C11 | H14 | 1.109624 |
| C11 | H13 | 1.096922 |
| C15 | H18 | 1.094873 |
| C15 | H17 | 1.096775 |
| C15 | H16 | 1.109952 |
| C15 | N69 | 1.469884 |
| C19 | P70 | 1.882816 |
| C19 | C38 | 1.553567 |
| C19 | C41 | 1.552346 |
| C19 | C20 | 1.557871 |
| C20 | C23 | 1.546783 |
| C20 | H21 | 1.100756 |
| C20 | H22 | 1.096223 |
| C23 | H24 | 1.101042 |
| C23 | C35 | 1.547313 |
| C23 | C25 | 1.545626 |
| C25 | H27 | 1.102638 |
| C25 | C28 | 1.545616 |
| C25 | H26 | 1.102463 |
| C28 | C38 | 1.553107 |
| C28 | C30 | 1.547505 |
| C28 | H29 | 1.101578 |
| C30 | H32 | 1.102310 |
| C30 | H31 | 1.102984 |
| C30 | C33 | 1.547572 |
| C33 | C35 | 1.547049 |
| C33 | H34 | 1.101259 |
| C33 | C41 | 1.547791 |
| C35 | H37 | 1.102338 |
| C35 | H36 | 1.102079 |
| C38 | H40 | 1.095677 |
| C38 | H39 | 1.099555 |
| C41 | H43 | 1.101675 |
| C41 | H42 | 1.100003 |
| C44 | C45 | 1.553611 |
| C44 | C63 | 1.555303 |
| C44 | C60 | 1.561615 |
| C44 | P70 | 1.905209 |
| C45 | H46 | 1.097232 |
| C45 | H47 | 1.098977 |
| C45 | C48 | 1.550572 |
| C48 | H49 | 1.101236 |
| C48 | C66 | 1.545231 |
| C48 | C50 | 1.547006 |
| C50 | H51 | 1.102068 |
| C50 | H52 | 1.102579 |
| C50 | C53 | 1.548406 |
| C53 | H54 | 1.101515 |
| C53 | C63 | 1.549447 |
| C53 | C55 | 1.545733 |
| C55 | H56 | 1.101749 |
| C55 | H57 | 1.102266 |
| C55 | C58 | 1.546004 |
| C58 | C60 | 1.548725 |
| C58 | H59 | 1.101250 |
| C58 | C66 | 1.544498 |
| C60 | H62 | 1.098961 |
| C60 | H61 | 1.099209 |
| C63 | H64 | 1.098352 |
| C63 | H65 | 1.100685 |
| C66 | H68 | 1.102199 |
| C66 | H67 | 1.102647 |
| P70 | Au71 | 2.260544 |
| I72 | C73 | 2.178218 |
| C73 | C74 | 1.400073 |
| C73 | C75 | 1.398223 |
| C74 | C76 | 1.405067 |
| C74 | H77 | 1.086964 |
| C75 | C78 | 1.406932 |
| C75 | H79 | 1.088649 |
| C76 | C80 | 1.404267 |
| C76 | H81 | 1.090582 |
| C78 | C80 | 1.403679 |
| C78 | H82 | 1.090574 |
| C80 | H83 | 1.090239 |
| F84 | Sb85 | 1.938673 |
| Sb85 | F88 | 1.903436 |
| Sb85 | F87 | 1.929928 |
| Sb85 | F90 | 1.905032 |
| Sb85 | F86 | 1.912221 |
| Sb85 | F89 | 1.907046 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2977.14896527 | Eh |
| Nuclear Repulsion | 8424.80153342 | Eh |
| Electronic Energy | -11401.95049869 | Eh |
| One Electron Energy | -21148.25410747 | Eh |
| Two Electron Energy | 9746.30360878 | Eh |
| Potential Energy | -5533.45616619 | Eh |
| Kinetic Energy | 2556.30720092 | Eh |
| Virial Ratio | 2.16462879 | |
| DLPNO-CCSD(T) CCSD Energy | -2986.01413342 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -2986.36645611 | |
| T1 diagnostic | 0.010659261 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment MDCI
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -492.56346 | 486.11154 | -6.45192 |
| y | 141.65125 | -143.58656 | -1.93532 |
| z | 155.63138 | -154.35108 | 1.28030 |
| μ [Debye] | 17.42788 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2977.14896527 | Eh |
| Final Single Point Energy | -2986.36645611 | Eh |
| Nuclear Repulsion | 8424.80153342 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -2986.01413342 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -2986.36645611 |
Report data
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