GENERAL INFO
| Title: | Pyridaphenthion_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393478 |
| 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 | 1.917256 |
| P2 | O5 | 1.584963 |
| P2 | O4 | 1.584046 |
| P2 | O3 | 1.643006 |
| O3 | C10 | 1.352103 |
| O4 | C16 | 1.442275 |
| O5 | C17 | 1.444624 |
| O6 | C11 | 1.221710 |
| N7 | C11 | 1.383636 |
| N7 | N8 | 1.335049 |
| N7 | C9 | 1.426325 |
| N8 | C10 | 1.278097 |
| C9 | C15 | 1.387221 |
| C9 | C14 | 1.388492 |
| C10 | C12 | 1.422989 |
| C11 | C13 | 1.450093 |
| C12 | H23 | 1.081992 |
| C12 | C13 | 1.344557 |
| C13 | H24 | 1.081433 |
| C14 | C18 | 1.386360 |
| C14 | H25 | 1.082773 |
| C15 | H26 | 1.081149 |
| C15 | C19 | 1.387094 |
| C16 | H28 | 1.088847 |
| C16 | C21 | 1.506975 |
| C16 | H27 | 1.091237 |
| C17 | H29 | 1.089020 |
| C17 | H30 | 1.091440 |
| C17 | C22 | 1.507038 |
| C18 | H31 | 1.082072 |
| C18 | C20 | 1.387965 |
| C19 | C20 | 1.388073 |
| C19 | H32 | 1.081947 |
| C20 | H33 | 1.082127 |
| C21 | H35 | 1.090578 |
| C21 | H34 | 1.090097 |
| C21 | H36 | 1.090683 |
| C22 | H37 | 1.090141 |
| C22 | H38 | 1.090647 |
| C22 | H39 | 1.089939 |
Solvation input
| CPCM Dielectric | -0.03000634Eh |
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 | -1693.88440332 | Eh |
| Nuclear Repulsion | 2215.79361934 | Eh |
| Electronic Energy | -3909.67802265 | Eh |
| One Electron Energy | -6730.38833423 | Eh |
| Two Electron Energy | 2820.71031158 | Eh |
| Potential Energy | -3382.29900194 | Eh |
| Kinetic Energy | 1688.41459862 | Eh |
| Virial Ratio | 2.00323961 | |
| Dispersion correction | -0.019708699 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.09248 | -10.02670 | 2.06579 |
| y | -13.09540 | 12.95620 | -0.13920 |
| z | -5.45345 | 5.23586 | -0.21759 |
| μ [Debye] | 5.29170 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88440332 | Eh |
| Final Single Point Energy | -1693.90411201 | |
| CPCM Dielectric | -0.03000634 | Eh |
| Nuclear Repulsion | 2215.79361934 | Eh |
| Dispersion correction | -0.019708699 | Eh |
Report data
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