GENERAL INFO
| Title: | picarbutrazox_Z_CONF91_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400855 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H23N7O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.459228 |
| O1 | C15 | 1.324054 |
| O2 | N7 | 1.352366 |
| O2 | C20 | 1.417289 |
| O3 | C15 | 1.209662 |
| N4 | C15 | 1.365581 |
| N4 | H40 | 1.011675 |
| N4 | C16 | 1.387332 |
| N5 | C16 | 1.325148 |
| N5 | C17 | 1.326836 |
| N6 | C30 | 1.447193 |
| N6 | C22 | 1.334643 |
| N6 | N9 | 1.321469 |
| N7 | C18 | 1.273390 |
| N8 | C22 | 1.310370 |
| N8 | N10 | 1.330501 |
| N9 | N10 | 1.274775 |
| C11 | C12 | 1.522236 |
| C11 | C14 | 1.522076 |
| C11 | C13 | 1.521807 |
| C12 | H31 | 1.088026 |
| C12 | H33 | 1.090822 |
| C12 | H32 | 1.091431 |
| C13 | H36 | 1.090824 |
| C13 | H35 | 1.091368 |
| C13 | H34 | 1.088176 |
| C14 | H37 | 1.089802 |
| C14 | H38 | 1.091356 |
| C14 | H39 | 1.091328 |
| C16 | C21 | 1.398092 |
| C17 | C20 | 1.503855 |
| C17 | C23 | 1.383585 |
| C18 | C19 | 1.472444 |
| C18 | C22 | 1.475237 |
| C19 | C25 | 1.394347 |
| C19 | C26 | 1.398144 |
| C20 | H41 | 1.091677 |
| C20 | H42 | 1.092901 |
| C21 | C24 | 1.381051 |
| C21 | H43 | 1.076837 |
| C23 | H44 | 1.081485 |
| C23 | C24 | 1.388084 |
| C24 | H45 | 1.082290 |
| C25 | C27 | 1.387935 |
| C25 | H46 | 1.081929 |
| C26 | C28 | 1.382973 |
| C26 | H47 | 1.081940 |
| C27 | H48 | 1.082165 |
| C27 | C29 | 1.385805 |
| C28 | H49 | 1.082298 |
| C28 | C29 | 1.390391 |
| C29 | H50 | 1.082319 |
| C30 | H53 | 1.087612 |
| C30 | H52 | 1.085559 |
| C30 | H51 | 1.087661 |
Solvation input
| CPCM Dielectric | -0.03996912Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1384.99995356 | Eh |
| Nuclear Repulsion | 2858.07384966 | Eh |
| Electronic Energy | -4243.07380322 | Eh |
| One Electron Energy | -7565.11106040 | Eh |
| Two Electron Energy | 3322.03725718 | Eh |
| Potential Energy | -2764.23419639 | Eh |
| Kinetic Energy | 1379.23424284 | Eh |
| Virial Ratio | 2.00418037 | |
| Dispersion correction | -0.026269280 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.10201 | 30.92157 | -2.18044 |
| y | 3.54892 | -4.36903 | -0.82011 |
| z | -12.68898 | 10.61329 | -2.07568 |
| μ [Debye] | 7.93080 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99995356 | Eh |
| Final Single Point Energy | -1385.02622284 | |
| CPCM Dielectric | -0.03996912 | Eh |
| Nuclear Repulsion | 2858.07384966 | Eh |
| Dispersion correction | -0.026269280 | Eh |
Report data
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