GENERAL INFO
| Title: | /Principal_dataset/3h 3h-f_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328726 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H12Cl2N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.665148 |
| S2 | C20 | 1.665166 |
| Cl3 | C11 | 1.730828 |
| N4 | H30 | 1.019854 |
| N4 | C23 | 1.326417 |
| N4 | H29 | 1.008031 |
| N5 | C17 | 1.330034 |
| N5 | H31 | 1.013922 |
| N5 | H32 | 1.008585 |
| O6 | C26 | 1.240673 |
| O7 | C16 | 1.242489 |
| C8 | C15 | 1.512805 |
| C8 | H35 | 1.096055 |
| C8 | C12 | 1.517397 |
| C8 | C25 | 1.506648 |
| C9 | H36 | 1.082788 |
| C9 | C11 | 1.382108 |
| C9 | C10 | 1.384307 |
| C10 | H37 | 1.082062 |
| C10 | C12 | 1.390358 |
| C11 | C13 | 1.382527 |
| C12 | C14 | 1.395785 |
| C13 | C14 | 1.384708 |
| C13 | H38 | 1.082114 |
| C14 | Cl39 | 1.733458 |
| C15 | C16 | 1.409253 |
| C15 | C17 | 1.385780 |
| C16 | N18 | 1.392042 |
| C17 | N19 | 1.368543 |
| N18 | H34 | 1.012077 |
| N18 | C20 | 1.344269 |
| N19 | H28 | 1.012228 |
| N19 | C20 | 1.352275 |
| N21 | C23 | 1.371213 |
| N21 | C22 | 1.352133 |
| N21 | H27 | 1.012605 |
| C22 | N24 | 1.345576 |
| C23 | C25 | 1.385716 |
| N24 | C26 | 1.391215 |
| N24 | H33 | 1.012266 |
| C25 | C26 | 1.414522 |
Solvation input
| CPCM Dielectric | -0.06765768Eh |
Parameters: |
|
| Epsilon | 32.6130 |
| Refrac | 1.3288 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| Cl | 2.3800 |
| N | 1.8900 |
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2773.37224633 | Eh |
| Nuclear Repulsion | 3217.37388687 | Eh |
| Electronic Energy | -5990.74613320 | Eh |
| One Electron Energy | -10213.43234008 | Eh |
| Two Electron Energy | 4222.68620687 | Eh |
| Potential Energy | -5540.36485886 | Eh |
| Kinetic Energy | 2766.99261253 | Eh |
| Virial Ratio | 2.00230562 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.83490 | -2.64599 | 0.18891 |
| y | -12.62669 | 11.65958 | -0.96710 |
| z | -9.10859 | 8.36720 | -0.74140 |
| μ [Debye] | 3.13440 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2773.37224633 | Eh |
| Final Single Point Energy | -2773.481964 | |
| CPCM Dielectric | -0.06765768 | Eh |
| Nuclear Repulsion | 3217.37388687 | Eh |
Report data
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