GENERAL INFO
| Title: | Pyridaphenthion_CONF17_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393462 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C14H17N2O4PS |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | P2 | 1.916422 |
| P2 | O4 | 1.581943 |
| P2 | O3 | 1.646133 |
| P2 | O5 | 1.584453 |
| O3 | C10 | 1.349989 |
| O4 | C16 | 1.444617 |
| O5 | C17 | 1.445151 |
| O6 | C11 | 1.221965 |
| N7 | C9 | 1.426279 |
| N7 | N8 | 1.335912 |
| N7 | C11 | 1.382743 |
| N8 | C10 | 1.278175 |
| C9 | C15 | 1.387414 |
| C9 | C14 | 1.387841 |
| C10 | C12 | 1.423645 |
| C11 | C13 | 1.450291 |
| C12 | C13 | 1.344577 |
| C12 | H23 | 1.081975 |
| C13 | H24 | 1.081581 |
| C14 | H25 | 1.082638 |
| C14 | C18 | 1.386348 |
| C15 | H26 | 1.081298 |
| C15 | C19 | 1.386946 |
| C16 | H27 | 1.090327 |
| C16 | C21 | 1.504986 |
| C16 | H28 | 1.089954 |
| C17 | H29 | 1.088966 |
| C17 | H30 | 1.091841 |
| C17 | C22 | 1.506402 |
| C18 | C20 | 1.387851 |
| C18 | H31 | 1.082012 |
| C19 | C20 | 1.388174 |
| C19 | H32 | 1.082011 |
| C20 | H33 | 1.082113 |
| C21 | H36 | 1.090832 |
| C21 | H35 | 1.090392 |
| C21 | H34 | 1.089489 |
| C22 | H37 | 1.090416 |
| C22 | H38 | 1.090638 |
| C22 | H39 | 1.089898 |
Solvation input
| CPCM Dielectric | -0.02985009Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| P | 2.1200 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1693.88498367 | Eh |
| Nuclear Repulsion | 2226.92675811 | Eh |
| Electronic Energy | -3920.81174178 | Eh |
| One Electron Energy | -6752.44406558 | Eh |
| Two Electron Energy | 2831.63232380 | Eh |
| Potential Energy | -3382.29081238 | Eh |
| Kinetic Energy | 1688.40582871 | Eh |
| Virial Ratio | 2.00324516 | |
| Dispersion correction | -0.020753652 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.14859 | -5.36880 | 1.77980 |
| y | -8.54373 | 8.57455 | 0.03082 |
| z | -7.20296 | 7.00389 | -0.19907 |
| μ [Debye] | 4.55276 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88498367 | Eh |
| Final Single Point Energy | -1693.90573732 | |
| CPCM Dielectric | -0.02985009 | Eh |
| Nuclear Repulsion | 2226.92675811 | Eh |
| Dispersion correction | -0.020753652 | Eh |
Report data
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