GENERAL INFO
| Title: | Pyridaphenthion_CONF67_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393418 |
| 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 | 1.912871 |
| P2 | O5 | 1.585115 |
| P2 | O4 | 1.591097 |
| P2 | O3 | 1.640612 |
| O3 | C10 | 1.352723 |
| O4 | C16 | 1.444388 |
| O5 | C17 | 1.448372 |
| O6 | C11 | 1.221540 |
| N7 | C9 | 1.426132 |
| N7 | N8 | 1.335421 |
| N7 | C11 | 1.384216 |
| N8 | C10 | 1.277237 |
| C9 | C15 | 1.387770 |
| C9 | C14 | 1.388859 |
| C10 | C12 | 1.423684 |
| C11 | C13 | 1.450203 |
| C12 | H23 | 1.081785 |
| C12 | C13 | 1.344271 |
| C13 | H24 | 1.081620 |
| C14 | H25 | 1.082894 |
| C14 | C18 | 1.386353 |
| C15 | C19 | 1.387406 |
| C15 | H26 | 1.081158 |
| C16 | H28 | 1.088725 |
| C16 | H27 | 1.091550 |
| C16 | C21 | 1.508635 |
| C17 | C22 | 1.507493 |
| C17 | H30 | 1.088847 |
| C17 | H29 | 1.091144 |
| C18 | H31 | 1.082267 |
| C18 | C20 | 1.388265 |
| C19 | C20 | 1.388110 |
| C19 | H32 | 1.082146 |
| C20 | H33 | 1.082203 |
| C21 | H35 | 1.089862 |
| C21 | H36 | 1.090713 |
| C21 | H34 | 1.091133 |
| C22 | H38 | 1.089928 |
| C22 | H37 | 1.091079 |
| C22 | H39 | 1.088935 |
Solvation input
| CPCM Dielectric | -0.03379646Eh |
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 | -1693.88358448 | Eh |
| Nuclear Repulsion | 2208.52983053 | Eh |
| Electronic Energy | -3902.41341501 | Eh |
| One Electron Energy | -6715.84249944 | Eh |
| Two Electron Energy | 2813.42908443 | Eh |
| Potential Energy | -3382.26989822 | Eh |
| Kinetic Energy | 1688.38631373 | Eh |
| Virial Ratio | 2.00325593 | |
| Dispersion correction | -0.019870432 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.35429 | -10.95698 | 2.39731 |
| y | -13.14151 | 12.84763 | -0.29389 |
| z | 8.38564 | -6.42766 | 1.95798 |
| μ [Debye] | 7.90298 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88358448 | Eh |
| Final Single Point Energy | -1693.90345491 | |
| CPCM Dielectric | -0.03379646 | Eh |
| Nuclear Repulsion | 2208.52983053 | Eh |
| Dispersion correction | -0.019870432 | Eh |
Report data
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