Title: | /SupportingStructures/Benchmark/dlpno_ccpVTZ Water |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/23234 |
Program: | Orca 4.0.1.2 - RELEASE |
Author: | Pérez-Soto, Raúl |
Formula: | H2O |
Calculation type: | Single point |
Method: | DLPNO-CCSD(T) |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | H3 | 0.968786 |
O1 | H2 | 0.968635 |
CPCM Dielectric | -0.00837938Eh |
Parameters: |
|
Epsilon | 8.9300 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
O | 2.1140 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -76.06414793 | Eh |
Nuclear Repulsion | 9.08457511 | Eh |
Electronic Energy | -85.14872304 | Eh |
One Electron Energy | -122.96265252 | Eh |
Two Electron Energy | 37.81392948 | Eh |
Potential Energy | -152.01723830 | Eh |
Kinetic Energy | 75.95309037 | Eh |
Virial Ratio | 2.00146219 |
Total Energy | -76.06414793 | Eh |
CPCM Dielectric | -0.00837938 | Eh |
Nuclear Repulsion | 9.08457511 | Eh |