GENERAL INFO
| Title: | Pyridaphenthion_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393464 |
| 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 | 1.915972 |
| P2 | O3 | 1.647171 |
| P2 | O4 | 1.584369 |
| P2 | O5 | 1.581103 |
| O3 | C10 | 1.350217 |
| O4 | C16 | 1.445342 |
| O5 | C17 | 1.444437 |
| O6 | C11 | 1.221529 |
| N7 | N8 | 1.335920 |
| N7 | C11 | 1.383652 |
| N7 | C9 | 1.425915 |
| N8 | C10 | 1.278032 |
| C9 | C15 | 1.388164 |
| C9 | C14 | 1.388606 |
| C10 | C12 | 1.423484 |
| C11 | C13 | 1.450706 |
| C12 | H23 | 1.081914 |
| C12 | C13 | 1.344356 |
| C13 | H24 | 1.081494 |
| C14 | H25 | 1.082677 |
| C14 | C18 | 1.386307 |
| C15 | H26 | 1.081112 |
| C15 | C19 | 1.387105 |
| C16 | C21 | 1.506594 |
| C16 | H28 | 1.089455 |
| C16 | H27 | 1.091955 |
| C17 | H30 | 1.091006 |
| C17 | C22 | 1.505847 |
| C17 | H29 | 1.090095 |
| C18 | C20 | 1.387922 |
| C18 | H31 | 1.082160 |
| C19 | C20 | 1.387951 |
| C19 | H32 | 1.082126 |
| C20 | H33 | 1.082217 |
| C21 | H34 | 1.090589 |
| C21 | H36 | 1.090217 |
| C21 | H35 | 1.090295 |
| C22 | H38 | 1.090614 |
| C22 | H39 | 1.089992 |
| C22 | H37 | 1.090703 |
Solvation input
| CPCM Dielectric | -0.02948513Eh |
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 | -1693.88492726 | Eh |
| Nuclear Repulsion | 2231.38415438 | Eh |
| Electronic Energy | -3925.26908164 | Eh |
| One Electron Energy | -6761.25748191 | Eh |
| Two Electron Energy | 2835.98840027 | Eh |
| Potential Energy | -3382.28631118 | Eh |
| Kinetic Energy | 1688.40138392 | Eh |
| Virial Ratio | 2.00324777 | |
| Dispersion correction | -0.021032988 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.09430 | -4.49794 | 1.59636 |
| y | -11.21345 | 11.09592 | -0.11753 |
| z | 2.93939 | -2.15669 | 0.78270 |
| μ [Debye] | 4.52897 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88492726 | Eh |
| Final Single Point Energy | -1693.90596025 | |
| CPCM Dielectric | -0.02948513 | Eh |
| Nuclear Repulsion | 2231.38415438 | Eh |
| Dispersion correction | -0.021032988 | Eh |
Report data
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