GENERAL INFO
| Title: | benchmark_B3LYP_cc-pVTZ_irc_point_61 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324937 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.445473 |
| C1 | H2 | 1.095098 |
| C1 | H19 | 1.091836 |
| C1 | C3 | 1.668720 |
| C3 | H4 | 1.093811 |
| C3 | H16 | 1.092984 |
| C3 | C5 | 1.513040 |
| C5 | H21 | 1.089920 |
| C5 | C6 | 1.339780 |
| C6 | C7 | 1.498452 |
| C6 | H15 | 1.094120 |
| C7 | C10 | 1.561477 |
| C7 | H8 | 1.094972 |
| C7 | H9 | 1.094848 |
| C10 | C13 | 1.580824 |
| C10 | H12 | 1.093367 |
| C10 | H11 | 1.095728 |
| C13 | H17 | 1.091779 |
| C13 | H20 | 1.113266 |
| C13 | C14 | 1.455168 |
| C14 | H18 | 1.094686 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.21818704 | Eh |
| Nuclear Repulsion | 379.24984499 | Eh |
| Electronic Energy | -691.46803203 | Eh |
| One Electron Energy | -1159.55554968 | Eh |
| Two Electron Energy | 468.08751764 | Eh |
| Potential Energy | -622.18849527 | Eh |
| Kinetic Energy | 309.97030823 | Eh |
| Virial Ratio | 2.00725192 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.33360 | -1.01382 | -0.68023 |
| y | 1.97790 | -0.66482 | 1.31309 |
| z | 0.19015 | -0.31766 | -0.12751 |
| μ [Debye] | 3.77280 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.21818704 | Eh |
| Final Single Point Energy | -312.21818704 | |
| Nuclear Repulsion | 379.24984499 | Eh |
Report data
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