GENERAL INFO
| Title: | Pyridaphenthion_CONF29_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393450 |
| 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 | 1.912704 |
| P2 | O5 | 1.586246 |
| P2 | O3 | 1.648579 |
| P2 | O4 | 1.581507 |
| O3 | C10 | 1.349280 |
| O4 | C16 | 1.445699 |
| O5 | C17 | 1.444121 |
| O6 | C11 | 1.221803 |
| N7 | C11 | 1.383297 |
| N7 | C9 | 1.426322 |
| N7 | N8 | 1.335935 |
| N8 | C10 | 1.277895 |
| C9 | C14 | 1.388088 |
| C9 | C15 | 1.389119 |
| C10 | C12 | 1.423583 |
| C11 | C13 | 1.450736 |
| C12 | H23 | 1.082013 |
| C12 | C13 | 1.344273 |
| C13 | H24 | 1.081468 |
| C14 | H25 | 1.081082 |
| C14 | C18 | 1.387432 |
| C15 | H26 | 1.082664 |
| C15 | C19 | 1.386365 |
| C16 | H28 | 1.088676 |
| C16 | C21 | 1.508187 |
| C16 | H27 | 1.090687 |
| C17 | C22 | 1.505935 |
| C17 | H30 | 1.090651 |
| C17 | H29 | 1.089759 |
| C18 | C20 | 1.388102 |
| C18 | H31 | 1.081996 |
| C19 | C20 | 1.388070 |
| C19 | H32 | 1.082072 |
| C20 | H33 | 1.082206 |
| C21 | H34 | 1.090100 |
| C21 | H35 | 1.089770 |
| C21 | H36 | 1.090875 |
| C22 | H38 | 1.090335 |
| C22 | H37 | 1.090518 |
| C22 | H39 | 1.089908 |
Solvation input
| CPCM Dielectric | -0.03161610Eh |
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 | -1693.88367804 | Eh |
| Nuclear Repulsion | 2247.61528177 | Eh |
| Electronic Energy | -3941.49895982 | Eh |
| One Electron Energy | -6793.54141854 | Eh |
| Two Electron Energy | 2852.04245872 | Eh |
| Potential Energy | -3382.27518513 | Eh |
| Kinetic Energy | 1688.39150708 | Eh |
| Virial Ratio | 2.00325290 | |
| Dispersion correction | -0.021787300 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.98113 | -2.28485 | 1.69629 |
| y | -8.93026 | 8.50999 | -0.42027 |
| z | 14.73344 | -12.60255 | 2.13089 |
| μ [Debye] | 7.00481 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88367804 | Eh |
| Final Single Point Energy | -1693.90546534 | |
| CPCM Dielectric | -0.0316161 | Eh |
| Nuclear Repulsion | 2247.61528177 | Eh |
| Dispersion correction | -0.021787300 | Eh |
Report data
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