GENERAL INFO
| Title: | Carbosulfan_CONF308_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386750 |
| 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 | N5 | 1.653267 |
| S1 | N6 | 1.720013 |
| O2 | C7 | 1.449903 |
| O2 | C10 | 1.342792 |
| O3 | C23 | 1.352259 |
| O3 | C14 | 1.370763 |
| O4 | C23 | 1.199886 |
| N5 | C18 | 1.454390 |
| N5 | C17 | 1.459257 |
| N6 | C26 | 1.453834 |
| N6 | C23 | 1.366038 |
| C7 | C8 | 1.548221 |
| C7 | C12 | 1.514547 |
| C7 | C11 | 1.521519 |
| C8 | C9 | 1.500011 |
| C8 | H27 | 1.091321 |
| C8 | H28 | 1.094796 |
| C9 | C10 | 1.383710 |
| C9 | C13 | 1.381505 |
| C10 | C14 | 1.382644 |
| C11 | H29 | 1.090720 |
| C11 | H31 | 1.090934 |
| C11 | H30 | 1.090116 |
| C12 | H33 | 1.090386 |
| C12 | H32 | 1.090702 |
| C12 | H34 | 1.091082 |
| C13 | H35 | 1.082410 |
| C13 | C15 | 1.391262 |
| C14 | C16 | 1.384786 |
| C15 | H36 | 1.081182 |
| C15 | C16 | 1.389235 |
| C16 | H37 | 1.082027 |
| C17 | C19 | 1.521655 |
| C17 | H39 | 1.094907 |
| C17 | H38 | 1.090074 |
| C18 | H41 | 1.095194 |
| C18 | H40 | 1.091910 |
| C18 | C20 | 1.527724 |
| C19 | C21 | 1.524295 |
| C19 | H42 | 1.093996 |
| C19 | H43 | 1.094983 |
| C20 | C22 | 1.522962 |
| C20 | H44 | 1.093634 |
| C20 | H45 | 1.094809 |
| C21 | H46 | 1.093898 |
| C21 | H47 | 1.094420 |
| C21 | C24 | 1.521274 |
| C22 | H49 | 1.094382 |
| C22 | H48 | 1.094443 |
| C22 | C25 | 1.521438 |
| C24 | H52 | 1.090069 |
| C24 | H51 | 1.091040 |
| C24 | H50 | 1.091225 |
| C25 | H54 | 1.090024 |
| C25 | H55 | 1.091574 |
| C25 | H53 | 1.091448 |
| C26 | H57 | 1.088492 |
| C26 | H56 | 1.092267 |
| C26 | H58 | 1.086426 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90113073 | Eh |
| Nuclear Repulsion | 2814.12005857 | Eh |
| Electronic Energy | -4329.02118930 | Eh |
| One Electron Energy | -7666.10728892 | Eh |
| Two Electron Energy | 3337.08609963 | Eh |
| Potential Energy | -3024.04655217 | Eh |
| Kinetic Energy | 1509.14542144 | Eh |
| Virial Ratio | 2.00381389 | |
| Dispersion correction | -0.034079110 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.22679 | 10.20893 | -0.01786 |
| y | -6.13232 | 5.49305 | -0.63927 |
| z | -35.40805 | 34.21040 | -1.19764 |
| μ [Debye] | 3.45098 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90113073 | Eh |
| Final Single Point Energy | -1514.93520984 | |
| Nuclear Repulsion | 2814.12005857 | Eh |
| Dispersion correction | -0.034079110 | Eh |
Report data
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