GENERAL INFO
| Title: | Carbosulfan_CONF490_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386228 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H32N2O3S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N6 | 1.730950 |
| S1 | N5 | 1.656995 |
| O2 | C7 | 1.465624 |
| O2 | C10 | 1.341017 |
| O3 | C14 | 1.378715 |
| O3 | C23 | 1.346379 |
| O4 | C23 | 1.210967 |
| N5 | C18 | 1.462452 |
| N5 | C17 | 1.463931 |
| N6 | C26 | 1.457608 |
| N6 | C23 | 1.355319 |
| C7 | C8 | 1.547016 |
| C7 | C11 | 1.514074 |
| C7 | C12 | 1.517335 |
| C8 | H28 | 1.090851 |
| C8 | H27 | 1.093292 |
| C8 | C9 | 1.498071 |
| C9 | C13 | 1.382279 |
| C9 | C10 | 1.384987 |
| C10 | C14 | 1.385145 |
| C11 | H30 | 1.091425 |
| C11 | H29 | 1.090259 |
| C11 | H31 | 1.091488 |
| C12 | H33 | 1.090307 |
| C12 | H34 | 1.091267 |
| C12 | H32 | 1.091544 |
| C13 | C15 | 1.393089 |
| C13 | H35 | 1.082427 |
| C14 | C16 | 1.385990 |
| C15 | H36 | 1.081425 |
| C15 | C16 | 1.389992 |
| C16 | H37 | 1.082587 |
| C17 | C19 | 1.521406 |
| C17 | H39 | 1.088981 |
| C17 | H38 | 1.093783 |
| C18 | H41 | 1.091427 |
| C18 | H40 | 1.093605 |
| C18 | C20 | 1.524910 |
| C19 | C21 | 1.526861 |
| C19 | H43 | 1.093984 |
| C19 | H42 | 1.092897 |
| C20 | C22 | 1.521739 |
| C20 | H44 | 1.094386 |
| C20 | H45 | 1.093807 |
| C21 | H47 | 1.094910 |
| C21 | H46 | 1.092461 |
| C21 | C24 | 1.522583 |
| C22 | C25 | 1.521016 |
| C22 | H48 | 1.094141 |
| C22 | H49 | 1.094210 |
| C24 | H52 | 1.090640 |
| C24 | H51 | 1.092033 |
| C24 | H50 | 1.090938 |
| C25 | H53 | 1.092158 |
| C25 | H55 | 1.090688 |
| C25 | H54 | 1.091679 |
| C26 | H56 | 1.086066 |
| C26 | H57 | 1.088826 |
| C26 | H58 | 1.091618 |
Solvation input
| CPCM Dielectric | -0.03225582Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.91087997 | Eh |
| Nuclear Repulsion | 2853.87567136 | Eh |
| Electronic Energy | -4368.78655133 | Eh |
| One Electron Energy | -7746.72876423 | Eh |
| Two Electron Energy | 3377.94221290 | Eh |
| Potential Energy | -3024.00066125 | Eh |
| Kinetic Energy | 1509.08978128 | Eh |
| Virial Ratio | 2.00385736 | |
| Dispersion correction | -0.036180250 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.66309 | 17.16358 | -0.49952 |
| y | -21.04801 | 19.53575 | -1.51226 |
| z | -20.47370 | 18.73838 | -1.73532 |
| μ [Debye] | 5.98688 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.91087997 | Eh |
| Final Single Point Energy | -1514.94706022 | |
| CPCM Dielectric | -0.03225582 | Eh |
| Nuclear Repulsion | 2853.87567136 | Eh |
| Dispersion correction | -0.036180250 | Eh |
Report data
This HTML file
