GENERAL INFO
| Title: | /Principal_dataset/3f 3f-f-cation |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328786 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C16H18N6O3S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.611443 |
| S2 | C20 | 1.609512 |
| H3 | C11 | 1.083430 |
| N4 | C23 | 1.330967 |
| N4 | H41 | 1.008625 |
| N4 | H27 | 1.008298 |
| N5 | H30 | 1.011225 |
| N5 | C17 | 1.354357 |
| N5 | H40 | 1.020182 |
| O6 | C26 | 1.308617 |
| O6 | H29 | 0.979031 |
| O7 | H28 | 0.965198 |
| O7 | C16 | 1.306677 |
| C8 | H31 | 1.098417 |
| C8 | C15 | 1.517555 |
| C8 | C12 | 1.519006 |
| C8 | C25 | 1.518795 |
| C9 | C10 | 1.386743 |
| C9 | H32 | 1.082513 |
| C9 | C11 | 1.386367 |
| C10 | H33 | 1.086333 |
| C10 | C12 | 1.391914 |
| C11 | C13 | 1.387170 |
| C12 | C14 | 1.405240 |
| C13 | H34 | 1.081610 |
| C13 | C14 | 1.390119 |
| C14 | O35 | 1.348151 |
| C15 | C17 | 1.397770 |
| C15 | C16 | 1.394336 |
| C16 | N18 | 1.340127 |
| C17 | N19 | 1.343146 |
| N18 | C20 | 1.381456 |
| N18 | H39 | 1.014652 |
| N19 | H38 | 1.013101 |
| N19 | C20 | 1.388279 |
| N21 | C23 | 1.345962 |
| N21 | C22 | 1.387728 |
| N21 | H37 | 1.012860 |
| C22 | N24 | 1.378817 |
| C23 | C25 | 1.413157 |
| N24 | C26 | 1.345755 |
| N24 | H36 | 1.013834 |
| C25 | C26 | 1.387601 |
| O35 | C42 | 1.426636 |
| C42 | H45 | 1.092074 |
| C42 | H44 | 1.092195 |
| C42 | H43 | 1.087185 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1969.27475641 | Eh |
| Nuclear Repulsion | 2972.20493750 | Eh |
| Electronic Energy | -4941.47969391 | Eh |
| One Electron Energy | -8557.60188687 | Eh |
| Two Electron Energy | 3616.12219296 | Eh |
| Potential Energy | -3934.68256506 | Eh |
| Kinetic Energy | 1965.40780866 | Eh |
| Virial Ratio | 2.00196750 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.83298 | -2.34661 | 0.48637 |
| y | -3.23145 | 2.71718 | -0.51427 |
| z | 22.57622 | -20.83244 | 1.74378 |
| μ [Debye] | 4.78359 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1969.27475641 | Eh |
| Final Single Point Energy | -1969.54544917 | |
| Nuclear Repulsion | 2972.2049375 | Eh |
Report data
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