GENERAL INFO
| Title: | 7_dplno |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97612 |
| Program: | Orca 4.0.1.2 - RELEASE |
| Author: | Arranz, Isabel |
| Formula: | C28H40SbF6AuNP |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C10 | 1.422772 |
| C1 | P70 | 1.845385 |
| C1 | C2 | 1.414654 |
| C2 | C4 | 1.399675 |
| C2 | H3 | 1.085802 |
| C4 | H5 | 1.090395 |
| C4 | C6 | 1.403052 |
| C6 | H7 | 1.090906 |
| C6 | C8 | 1.399147 |
| C8 | C10 | 1.409615 |
| C8 | H9 | 1.090247 |
| C10 | N69 | 1.440254 |
| C11 | H13 | 1.098866 |
| C11 | N69 | 1.470505 |
| C11 | H14 | 1.108493 |
| C11 | H12 | 1.098621 |
| C15 | H18 | 1.096966 |
| C15 | H17 | 1.097431 |
| C15 | H16 | 1.109305 |
| C15 | N69 | 1.470827 |
| C19 | C41 | 1.552277 |
| C19 | C20 | 1.559355 |
| C19 | P70 | 1.882238 |
| C19 | C38 | 1.553626 |
| C20 | C23 | 1.547775 |
| C20 | H21 | 1.100923 |
| C20 | H22 | 1.099588 |
| C23 | C25 | 1.545782 |
| C23 | H24 | 1.101074 |
| C23 | C35 | 1.547301 |
| C25 | H27 | 1.102544 |
| C25 | C28 | 1.545669 |
| C25 | H26 | 1.102375 |
| C28 | C38 | 1.552389 |
| C28 | C30 | 1.547115 |
| C28 | H29 | 1.101187 |
| C30 | H32 | 1.102001 |
| C30 | H31 | 1.102797 |
| C30 | C33 | 1.547729 |
| C33 | H34 | 1.101027 |
| C33 | C41 | 1.548413 |
| C33 | C35 | 1.546937 |
| C35 | H37 | 1.102096 |
| C35 | H36 | 1.102467 |
| C38 | H39 | 1.098976 |
| C38 | H40 | 1.096811 |
| C41 | H43 | 1.102382 |
| C41 | H42 | 1.099864 |
| C44 | C45 | 1.552808 |
| C44 | C63 | 1.555961 |
| C44 | C60 | 1.562678 |
| C44 | P70 | 1.897418 |
| C45 | H47 | 1.098862 |
| C45 | H46 | 1.097249 |
| C45 | C48 | 1.550893 |
| C48 | H49 | 1.101188 |
| C48 | C50 | 1.547280 |
| C48 | C66 | 1.544876 |
| C50 | C53 | 1.548158 |
| C50 | H52 | 1.102776 |
| C50 | H51 | 1.102149 |
| C53 | H54 | 1.100998 |
| C53 | C63 | 1.548672 |
| C53 | C55 | 1.546280 |
| C55 | C58 | 1.546086 |
| C55 | H57 | 1.102199 |
| C55 | H56 | 1.102502 |
| C58 | C60 | 1.548329 |
| C58 | H59 | 1.101136 |
| C58 | C66 | 1.544957 |
| C60 | H61 | 1.097572 |
| C60 | H62 | 1.100211 |
| C63 | H64 | 1.099216 |
| C63 | H65 | 1.103227 |
| C66 | H67 | 1.102692 |
| C66 | H68 | 1.102189 |
| P70 | Au71 | 2.237514 |
| Au71 | F72 | 2.238457 |
| F72 | Sb73 | 1.996113 |
| Sb73 | F78 | 1.908112 |
| Sb73 | F74 | 1.902878 |
| Sb73 | F75 | 1.897158 |
| Sb73 | F76 | 1.893414 |
| Sb73 | F77 | 1.918017 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2450.31904730 | Eh |
| Nuclear Repulsion | 6137.42871741 | Eh |
| Electronic Energy | -8587.74776471 | Eh |
| One Electron Energy | -15749.04343543 | Eh |
| Two Electron Energy | 7161.29567072 | Eh |
| Potential Energy | -4663.14204153 | Eh |
| Kinetic Energy | 2212.82299423 | Eh |
| Virial Ratio | 2.10732718 | |
| DLPNO-CCSD(T) CCSD Energy | -2457.73891039 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -2458.03054839 | |
| T1 diagnostic | 0.010926122 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment MDCI
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -442.26561 | 435.81178 | -6.45383 |
| y | 106.60419 | -106.20486 | 0.39933 |
| z | 62.11813 | -60.62966 | 1.48847 |
| μ [Debye] | 16.86555 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2450.3190473 | Eh |
| Final Single Point Energy | -2458.03054839 | Eh |
| Nuclear Repulsion | 6137.42871741 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -2457.73891039 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -2458.03054839 |
Report data
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