GENERAL INFO
| Title: | Pyridaphenthion_CONF60_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393421 |
| 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 | 1.913484 |
| P2 | O3 | 1.639100 |
| P2 | O4 | 1.591343 |
| P2 | O5 | 1.585934 |
| O3 | C10 | 1.352800 |
| O4 | C16 | 1.441964 |
| O5 | C17 | 1.445127 |
| O6 | C11 | 1.221345 |
| N7 | C9 | 1.426229 |
| N7 | N8 | 1.335190 |
| N7 | C11 | 1.384734 |
| N8 | C10 | 1.277824 |
| C9 | C15 | 1.387640 |
| C9 | C14 | 1.388000 |
| C10 | C12 | 1.422768 |
| C11 | C13 | 1.449879 |
| C12 | H23 | 1.081862 |
| C12 | C13 | 1.344512 |
| C13 | H24 | 1.081493 |
| C14 | H25 | 1.082906 |
| C14 | C18 | 1.386484 |
| C15 | C19 | 1.387038 |
| C15 | H26 | 1.081344 |
| C16 | H28 | 1.088708 |
| C16 | H27 | 1.091685 |
| C16 | C21 | 1.508666 |
| C17 | C22 | 1.508874 |
| C17 | H30 | 1.088625 |
| C17 | H29 | 1.091415 |
| C18 | H31 | 1.082107 |
| C18 | C20 | 1.387917 |
| C19 | C20 | 1.388279 |
| C19 | H32 | 1.082063 |
| C20 | H33 | 1.082166 |
| C21 | H34 | 1.090189 |
| C21 | H35 | 1.090670 |
| C21 | H36 | 1.090821 |
| C22 | H37 | 1.089182 |
| C22 | H38 | 1.090955 |
| C22 | H39 | 1.090028 |
Solvation input
| CPCM Dielectric | -0.03368713Eh |
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 | -1693.88283908 | Eh |
| Nuclear Repulsion | 2212.34494928 | Eh |
| Electronic Energy | -3906.22778836 | Eh |
| One Electron Energy | -6723.46310027 | Eh |
| Two Electron Energy | 2817.23531191 | Eh |
| Potential Energy | -3382.27499993 | Eh |
| Kinetic Energy | 1688.39216084 | Eh |
| Virial Ratio | 2.00325202 | |
| Dispersion correction | -0.019991908 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.83369 | -10.54224 | 2.29145 |
| y | -11.86378 | 11.50471 | -0.35906 |
| z | 8.59014 | -6.60147 | 1.98868 |
| μ [Debye] | 7.76582 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88283908 | Eh |
| Final Single Point Energy | -1693.90283099 | |
| CPCM Dielectric | -0.03368713 | Eh |
| Nuclear Repulsion | 2212.34494928 | Eh |
| Dispersion correction | -0.019991908 | Eh |
Report data
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