GENERAL INFO
| Title: | Pyridaphenthion_CONF96_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393399 |
| 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 | 1.911087 |
| P2 | O4 | 1.590607 |
| P2 | O3 | 1.632073 |
| P2 | O5 | 1.588839 |
| O3 | C10 | 1.364852 |
| O4 | C16 | 1.441882 |
| O5 | C17 | 1.443882 |
| O6 | C11 | 1.220732 |
| N7 | C9 | 1.427179 |
| N7 | N8 | 1.331856 |
| N7 | C11 | 1.387290 |
| N8 | C10 | 1.277578 |
| C9 | C15 | 1.387382 |
| C9 | C14 | 1.388649 |
| C10 | C12 | 1.421621 |
| C11 | C13 | 1.448909 |
| C12 | C13 | 1.345420 |
| C12 | H23 | 1.081862 |
| C13 | H24 | 1.081598 |
| C14 | H25 | 1.082614 |
| C14 | C18 | 1.385977 |
| C15 | H26 | 1.081143 |
| C15 | C19 | 1.387242 |
| C16 | H27 | 1.088798 |
| C16 | H28 | 1.092027 |
| C16 | C21 | 1.508681 |
| C17 | H30 | 1.091999 |
| C17 | H29 | 1.088583 |
| C17 | C22 | 1.508560 |
| C18 | C20 | 1.387979 |
| C18 | H31 | 1.082101 |
| C19 | C20 | 1.387973 |
| C19 | H32 | 1.082036 |
| C20 | H33 | 1.082137 |
| C21 | H36 | 1.090683 |
| C21 | H34 | 1.090583 |
| C21 | H35 | 1.089641 |
| C22 | H37 | 1.090190 |
| C22 | H38 | 1.090106 |
| C22 | H39 | 1.090796 |
Solvation input
| CPCM Dielectric | -0.03089700Eh |
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 | -1693.88338802 | Eh |
| Nuclear Repulsion | 2222.34274280 | Eh |
| Electronic Energy | -3916.22613081 | Eh |
| One Electron Energy | -6743.02698783 | Eh |
| Two Electron Energy | 2826.80085702 | Eh |
| Potential Energy | -3382.28170853 | Eh |
| Kinetic Energy | 1688.39832051 | Eh |
| Virial Ratio | 2.00324868 | |
| Dispersion correction | -0.020098733 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.19674 | 0.74660 | 0.54986 |
| y | -15.26391 | 14.22238 | -1.04153 |
| z | -0.84955 | 0.58217 | -0.26737 |
| μ [Debye] | 3.06981 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88338802 | Eh |
| Final Single Point Energy | -1693.90348675 | |
| CPCM Dielectric | -0.030897 | Eh |
| Nuclear Repulsion | 2222.3427428 | Eh |
| Dispersion correction | -0.020098733 | Eh |
Report data
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