Title: | A3_sp |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/292028 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Mulks, Florian |
Formula: | C15H22N4 |
Calculation type: | Single point |
Method: | DLPNO-CCSD(T) |
Multiplicity | 1 |
Charge | 2 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | N2 | 1.458952 |
C1 | H20 | 1.096056 |
C1 | H21 | 1.088334 |
C1 | H22 | 1.087386 |
N2 | C19 | 1.463085 |
N2 | C3 | 1.410690 |
C3 | N4 | 1.531570 |
C3 | N13 | 1.531233 |
C3 | N10 | 1.411127 |
N4 | C9 | 1.348609 |
N4 | C5 | 1.348077 |
C5 | C6 | 1.373997 |
C5 | H23 | 1.079089 |
C6 | C7 | 1.385791 |
C6 | H24 | 1.079847 |
C7 | C8 | 1.386662 |
C7 | H25 | 1.081222 |
C8 | C9 | 1.373253 |
C8 | H26 | 1.079751 |
C9 | H27 | 1.079013 |
N10 | C12 | 1.462816 |
N10 | C11 | 1.458691 |
C11 | H28 | 1.095940 |
C11 | H29 | 1.088356 |
C11 | H30 | 1.087712 |
C12 | H32 | 1.096000 |
C12 | H33 | 1.088475 |
C12 | H31 | 1.084325 |
N13 | C14 | 1.348348 |
N13 | C18 | 1.348265 |
C14 | C15 | 1.373297 |
C14 | H34 | 1.079210 |
C15 | C16 | 1.386614 |
C15 | H35 | 1.079723 |
C16 | C17 | 1.385630 |
C16 | H36 | 1.081202 |
C17 | C18 | 1.373932 |
C17 | H37 | 1.079871 |
C18 | H38 | 1.079196 |
C19 | H41 | 1.095906 |
C19 | H40 | 1.088368 |
C19 | H39 | 1.084511 |
CPCM Dielectric | -0.22847497Eh |
Parameters: |
|
Epsilon | 9.0800 |
Refrac | 1.4240 |
Epsilon function type | CPCM |
Radii (Å): |
|
C | 2.0400 |
N | 1.8600 |
H | 1.3200 |
Value | Units | |
---|---|---|
Total Energy | -798.54167080 | Eh |
Nuclear Repulsion | 1590.58014691 | Eh |
Electronic Energy | -2389.12181771 | Eh |
One Electron Energy | -4203.18030910 | Eh |
Two Electron Energy | 1814.05849139 | Eh |
Potential Energy | -1596.13904735 | Eh |
Kinetic Energy | 797.59737656 | Eh |
Virial Ratio | 2.00118392 | |
DLPNO-CCSD(T) CCSD Energy | -801.9247701 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -802.08587858 | |
T1 diagnostic | 0.012022367 |
2 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -1.11182 | 1.31741 | 0.20559 |
y | -8.07229 | 9.61888 | 1.54659 |
z | 1.30983 | -1.56078 | -0.25095 |
μ [Debye] | 4.01667 |
Total Energy | -798.5416708 | Eh |
CPCM Dielectric | -0.22847497 | Eh |
Nuclear Repulsion | 1590.58014691 | Eh |
DLPNO-CCSD(T) CCSD Energy | -801.9247701 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -802.08587858 |