GENERAL INFO
| Title: | CH4_revDSD-PBEP86-D4_2021_def2-TZVP__sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/469223 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | CH4 |
| Calculation type: | Single point |
| Method: | DFT ( revDSD-PBEP86-D4/2021 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H4 | 1.086618 |
| C1 | H2 | 1.086607 |
| C1 | H3 | 1.086594 |
| C1 | H5 | 1.086616 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -40.33415422929422 | Eh |
| Nuclear Repulsion | 13.47731763896337 | Eh |
| Electronic Energy | -53.81147562547928 | Eh |
| One Electron Energy | -79.85685464507038 | Eh |
| Two Electron Energy | 26.04537901959110 | Eh |
| Potential Energy | -80.54207819866954 | Eh |
| Kinetic Energy | 40.20792396937533 | Eh |
| Virial Ratio | 2.00313943739087 | |
| MP2 Energy | -40.44717519 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.000008590 | 0.000067078 | 0.000058488 |
| y | -0.000152594 | 0.000170782 | 0.000018188 |
| z | -0.000071566 | 0.000088182 | 0.000016616 |
| μ [Debye] | 0.000161314 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -40.33415423 | Eh |
| Dispersion correction | -0.00071476 | Eh |
| Final Single Point Energy | -40.44788996 | Eh |
| Nuclear Repulsion | 13.47731764 | Eh |
| MP2 Energy | -40.44717519 | Eh |
Report data
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