GENERAL INFO
| Title: | Pyridaphenthion_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393404 |
| 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 | 1.916045 |
| P2 | O5 | 1.587336 |
| P2 | O4 | 1.587471 |
| P2 | O3 | 1.642576 |
| O3 | C10 | 1.349509 |
| O4 | C16 | 1.442814 |
| O5 | C17 | 1.444221 |
| O6 | C11 | 1.221679 |
| N7 | C9 | 1.426468 |
| N7 | C11 | 1.382957 |
| N7 | N8 | 1.336681 |
| N8 | C10 | 1.277244 |
| C9 | C14 | 1.387670 |
| C9 | C15 | 1.388788 |
| C10 | C12 | 1.424443 |
| C11 | C13 | 1.451119 |
| C12 | C13 | 1.344032 |
| C12 | H23 | 1.081821 |
| C13 | H24 | 1.081550 |
| C14 | C18 | 1.387338 |
| C14 | H25 | 1.080951 |
| C15 | H26 | 1.082466 |
| C15 | C19 | 1.386152 |
| C16 | H28 | 1.088629 |
| C16 | H27 | 1.091758 |
| C16 | C21 | 1.508471 |
| C17 | H29 | 1.089534 |
| C17 | C22 | 1.506404 |
| C17 | H30 | 1.090108 |
| C18 | C20 | 1.387763 |
| C18 | H31 | 1.082046 |
| C19 | H32 | 1.081994 |
| C19 | C20 | 1.387794 |
| C20 | H33 | 1.082172 |
| C21 | H34 | 1.089991 |
| C21 | H36 | 1.090692 |
| C21 | H35 | 1.090323 |
| C22 | H38 | 1.090466 |
| C22 | H39 | 1.090250 |
| C22 | H37 | 1.090878 |
Solvation input
| CPCM Dielectric | -0.02955358Eh |
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 | -1693.88473245 | Eh |
| Nuclear Repulsion | 2225.87445046 | Eh |
| Electronic Energy | -3919.75918291 | Eh |
| One Electron Energy | -6750.27478090 | Eh |
| Two Electron Energy | 2830.51559800 | Eh |
| Potential Energy | -3382.28132723 | Eh |
| Kinetic Energy | 1688.39659479 | Eh |
| Virial Ratio | 2.00325050 | |
| Dispersion correction | -0.020635731 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.15999 | -7.40154 | 1.75845 |
| y | -18.12713 | 17.36798 | -0.75915 |
| z | 5.14042 | -4.15153 | 0.98889 |
| μ [Debye] | 5.47895 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88473245 | Eh |
| Final Single Point Energy | -1693.90536818 | |
| CPCM Dielectric | -0.02955358 | Eh |
| Nuclear Repulsion | 2225.87445046 | Eh |
| Dispersion correction | -0.020635731 | Eh |
Report data
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