GENERAL INFO
| Title: | picarbutrazox_Z_CONF196_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400967 |
| 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 | 1.459042 |
| O1 | C15 | 1.324610 |
| O2 | C20 | 1.415713 |
| O2 | N7 | 1.353856 |
| O3 | C15 | 1.209819 |
| N4 | C16 | 1.387654 |
| N4 | H40 | 1.011300 |
| N4 | C15 | 1.365083 |
| N5 | C17 | 1.325664 |
| N5 | C16 | 1.327123 |
| N6 | C30 | 1.445870 |
| N6 | C22 | 1.335290 |
| N6 | N9 | 1.321400 |
| N7 | C18 | 1.273906 |
| N8 | N10 | 1.329248 |
| N8 | C22 | 1.310893 |
| N9 | N10 | 1.275050 |
| C11 | C13 | 1.522381 |
| C11 | C14 | 1.522056 |
| C11 | C12 | 1.522208 |
| C12 | H32 | 1.090799 |
| C12 | H33 | 1.088023 |
| C12 | H31 | 1.091409 |
| C13 | H34 | 1.088246 |
| C13 | H36 | 1.090790 |
| C13 | H35 | 1.091475 |
| C14 | H39 | 1.091316 |
| C14 | H37 | 1.089843 |
| C14 | H38 | 1.091302 |
| C16 | C21 | 1.396075 |
| C17 | C23 | 1.386539 |
| C17 | C20 | 1.504981 |
| C18 | C19 | 1.471579 |
| C18 | C22 | 1.473662 |
| C19 | C26 | 1.393978 |
| C19 | C25 | 1.398691 |
| C20 | H42 | 1.093012 |
| C20 | H41 | 1.092195 |
| C21 | C24 | 1.382543 |
| C21 | H43 | 1.076714 |
| C23 | C24 | 1.386558 |
| C23 | H44 | 1.080911 |
| C24 | H45 | 1.082386 |
| C25 | H46 | 1.081711 |
| C25 | C27 | 1.382485 |
| C26 | C28 | 1.387975 |
| C26 | H47 | 1.081833 |
| C27 | C29 | 1.390692 |
| C27 | H48 | 1.082252 |
| C28 | C29 | 1.385471 |
| C28 | H49 | 1.082102 |
| C29 | H50 | 1.082292 |
| C30 | H52 | 1.085839 |
| C30 | H53 | 1.087362 |
| C30 | H51 | 1.086106 |
Solvation input
| CPCM Dielectric | -0.03984654Eh |
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 | -1385.00159309 | Eh |
| Nuclear Repulsion | 2741.10474442 | Eh |
| Electronic Energy | -4126.10633752 | Eh |
| One Electron Energy | -7331.81597943 | Eh |
| Two Electron Energy | 3205.70964191 | Eh |
| Potential Energy | -2764.22042534 | Eh |
| Kinetic Energy | 1379.21883225 | Eh |
| Virial Ratio | 2.00419278 | |
| Dispersion correction | -0.024770097 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.10053 | 36.62099 | -1.47954 |
| y | 14.27143 | -12.04695 | 2.22448 |
| z | 2.39983 | -4.52765 | -2.12783 |
| μ [Debye] | 8.68127 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00159309 | Eh |
| Final Single Point Energy | -1385.02636319 | |
| CPCM Dielectric | -0.03984654 | Eh |
| Nuclear Repulsion | 2741.10474442 | Eh |
| Dispersion correction | -0.024770097 | Eh |
Report data
This HTML file
