Title: | Me4N_ACN_0a |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216800 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Haack, Alexander |
Formula: | C4H12N |
Calculation type: | Geometry optimization Minimum |
Method: | ( Grid 0.1 ) |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
N1 | C14 | 1.493086 |
N1 | C10 | 1.493070 |
N1 | C6 | 1.493049 |
N1 | C2 | 1.493008 |
C2 | H5 | 1.087154 |
C2 | H3 | 1.087146 |
C2 | H4 | 1.087127 |
C6 | H8 | 1.087157 |
C6 | H9 | 1.087145 |
C6 | H7 | 1.087126 |
C10 | H13 | 1.087151 |
C10 | H11 | 1.087144 |
C10 | H12 | 1.087123 |
C14 | H15 | 1.087149 |
C14 | H17 | 1.087147 |
C14 | H16 | 1.087143 |
Value | Units | |
---|---|---|
Total Energy | -214.18319590 | Eh |
Nuclear Repulsion | 213.12689413 | Eh |
Electronic Energy | -427.31009003 | Eh |
One Electron Energy | -699.94745191 | Eh |
Two Electron Energy | 272.63736188 | Eh |
Potential Energy | -427.06340373 | Eh |
Kinetic Energy | 212.88020783 | Eh |
Virial Ratio | 2.00612076 | |
Dispersion correction | -0.004501465 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -0.00002 | 0.00003 | 0.00002 |
y | 0.00043 | -0.00047 | -0.00005 |
z | -0.00005 | -0.00002 | -0.00007 |
μ [Debye] | 0.00022 |
Total Energy | -214.1831959 | Eh |
Nuclear Repulsion | 213.12689413 | Eh |
Zero point vibrational energy | 0.16491354 | Eh |
Dispersion correction | -0.004501465 | Eh |