Title: | NicotinicAcid_MeOH_2a_Ehigh |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216778 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Haack, Alexander |
Formula: | C8H14NO4 |
Calculation type: | Single point |
Method: | DLPNO-CCSD(T) TightPNO |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C9 | 1.311852 |
O1 | H14 | 1.002154 |
O2 | C9 | 1.200912 |
N3 | C8 | 1.339355 |
N3 | C6 | 1.336560 |
N3 | H15 | 1.042043 |
C4 | C9 | 1.507002 |
C4 | C5 | 1.389333 |
C4 | C6 | 1.377545 |
C5 | C7 | 1.387679 |
C5 | H10 | 1.083171 |
C6 | H11 | 1.080580 |
C7 | C8 | 1.374596 |
C7 | H12 | 1.080121 |
C8 | H13 | 1.080839 |
C16 | O20 | 1.429187 |
C16 | H19 | 1.090311 |
C16 | H18 | 1.090309 |
C16 | H17 | 1.086574 |
O20 | H21 | 0.955707 |
C22 | O26 | 1.431913 |
C22 | H25 | 1.089687 |
C22 | H24 | 1.089630 |
C22 | H23 | 1.087395 |
O26 | H27 | 0.957042 |
Value | Units | |
---|---|---|
Total Energy | -665.08848449 | Eh |
Nuclear Repulsion | 774.96030029 | Eh |
Electronic Energy | -1440.04878478 | Eh |
One Electron Energy | -2433.40392379 | Eh |
Two Electron Energy | 993.35513902 | Eh |
Potential Energy | -1329.53019646 | Eh |
Kinetic Energy | 664.44171197 | Eh |
Virial Ratio | 2.00097341 | |
DLPNO-CCSD(T) CCSD Energy | -667.58218279 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -667.68693858 | |
T1 diagnostic | 0.013125371 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 3.54336 | -0.60988 | 2.93349 |
y | 7.12059 | -6.62242 | 0.49817 |
z | -1.27289 | 1.54818 | 0.27529 |
μ [Debye] | 7.59538 |
Total Energy | -665.08848449 | Eh |
Nuclear Repulsion | 774.96030029 | Eh |
DLPNO-CCSD(T) CCSD Energy | -667.58218279 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -667.68693858 |