GENERAL INFO
| Title: | Carbosulfan_CONF149_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386803 |
| 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 | 1.722474 |
| S1 | N5 | 1.643430 |
| O2 | C10 | 1.341745 |
| O2 | C7 | 1.449749 |
| O3 | C23 | 1.353071 |
| O3 | C14 | 1.370438 |
| O4 | C23 | 1.199545 |
| N5 | C17 | 1.454517 |
| N5 | C18 | 1.450084 |
| N6 | C26 | 1.454739 |
| N6 | C23 | 1.365159 |
| C7 | C8 | 1.546909 |
| C7 | C12 | 1.514320 |
| C7 | C11 | 1.521585 |
| C8 | H27 | 1.091261 |
| C8 | H28 | 1.095218 |
| C8 | C9 | 1.500359 |
| C9 | C10 | 1.385261 |
| C9 | C13 | 1.380760 |
| C10 | C14 | 1.384273 |
| C11 | H29 | 1.090670 |
| C11 | H30 | 1.089630 |
| C11 | H31 | 1.091007 |
| C12 | H34 | 1.090257 |
| C12 | H32 | 1.090339 |
| C12 | H33 | 1.090557 |
| C13 | H35 | 1.082357 |
| C13 | C15 | 1.391186 |
| C14 | C16 | 1.385761 |
| C15 | C16 | 1.388868 |
| C15 | H36 | 1.081134 |
| C16 | H37 | 1.082164 |
| C17 | H39 | 1.090007 |
| C17 | H38 | 1.097283 |
| C17 | C19 | 1.524767 |
| C18 | C20 | 1.525626 |
| C18 | H40 | 1.094270 |
| C18 | H41 | 1.095652 |
| C19 | H42 | 1.095758 |
| C19 | H43 | 1.090342 |
| C19 | C21 | 1.524114 |
| C20 | H44 | 1.092889 |
| C20 | H45 | 1.092896 |
| C20 | C22 | 1.523088 |
| C21 | H46 | 1.094947 |
| C21 | H47 | 1.094105 |
| C21 | C24 | 1.520512 |
| C22 | H49 | 1.094508 |
| C22 | H48 | 1.094550 |
| C22 | C25 | 1.521508 |
| C24 | H50 | 1.090111 |
| C24 | H51 | 1.090955 |
| C24 | H52 | 1.091543 |
| C25 | H55 | 1.090046 |
| C25 | H53 | 1.091125 |
| C25 | H54 | 1.091224 |
| C26 | H58 | 1.090002 |
| C26 | H56 | 1.086206 |
| C26 | H57 | 1.090509 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89957222 | Eh |
| Nuclear Repulsion | 2837.61616353 | Eh |
| Electronic Energy | -4352.51573575 | Eh |
| One Electron Energy | -7713.28073107 | Eh |
| Two Electron Energy | 3360.76499532 | Eh |
| Potential Energy | -3024.04372077 | Eh |
| Kinetic Energy | 1509.14414855 | Eh |
| Virial Ratio | 2.00381370 | |
| Dispersion correction | -0.035408934 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.88531 | 3.70595 | -0.17936 |
| y | -4.06120 | 3.47595 | -0.58525 |
| z | -32.95882 | 31.90123 | -1.05760 |
| μ [Debye] | 3.10599 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89957222 | Eh |
| Final Single Point Energy | -1514.93498116 | |
| Nuclear Repulsion | 2837.61616353 | Eh |
| Dispersion correction | -0.035408934 | Eh |
Report data
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