GENERAL INFO
| Title: | Pyridaphenthion_CONF103_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393475 |
| 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 | 1.914313 |
| P2 | O5 | 1.590755 |
| P2 | O3 | 1.629249 |
| P2 | O4 | 1.585017 |
| O3 | C10 | 1.356104 |
| O4 | C16 | 1.443486 |
| O5 | C17 | 1.442149 |
| O6 | C11 | 1.221679 |
| N7 | C11 | 1.383150 |
| N7 | N8 | 1.334652 |
| N7 | C9 | 1.426743 |
| N8 | C10 | 1.276328 |
| C9 | C15 | 1.387006 |
| C9 | C14 | 1.388089 |
| C10 | C12 | 1.423637 |
| C11 | C13 | 1.449912 |
| C12 | C13 | 1.344410 |
| C12 | H23 | 1.081911 |
| C13 | H24 | 1.081440 |
| C14 | H25 | 1.082521 |
| C14 | C18 | 1.386206 |
| C15 | H26 | 1.081449 |
| C15 | C19 | 1.387615 |
| C16 | H28 | 1.092479 |
| C16 | C21 | 1.505544 |
| C16 | H27 | 1.091163 |
| C17 | H29 | 1.091801 |
| C17 | H30 | 1.088821 |
| C17 | C22 | 1.508818 |
| C18 | H31 | 1.081944 |
| C18 | C20 | 1.387752 |
| C19 | C20 | 1.387892 |
| C19 | H32 | 1.081851 |
| C20 | H33 | 1.082252 |
| C21 | H35 | 1.089955 |
| C21 | H36 | 1.089880 |
| C21 | H34 | 1.089924 |
| C22 | H37 | 1.090031 |
| C22 | H39 | 1.090367 |
| C22 | H38 | 1.090380 |
Solvation input
| CPCM Dielectric | -0.03420783Eh |
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 | -1693.88547102 | Eh |
| Nuclear Repulsion | 2218.58375827 | Eh |
| Electronic Energy | -3912.46922929 | Eh |
| One Electron Energy | -6735.46417794 | Eh |
| Two Electron Energy | 2822.99494865 | Eh |
| Potential Energy | -3382.28746015 | Eh |
| Kinetic Energy | 1688.40198914 | Eh |
| Virial Ratio | 2.00324773 | |
| Dispersion correction | -0.019676488 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.68083 | 2.02793 | 0.34710 |
| y | -12.65417 | 11.51702 | -1.13714 |
| z | 1.44186 | -1.72725 | -0.28539 |
| μ [Debye] | 3.10788 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88547102 | Eh |
| Final Single Point Energy | -1693.9051475 | |
| CPCM Dielectric | -0.03420783 | Eh |
| Nuclear Repulsion | 2218.58375827 | Eh |
| Dispersion correction | -0.019676488 | Eh |
Report data
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