Title: | B2-TS_sp |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/292221 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Mulks, Florian |
Formula: | C16H20F3N4O3S |
Calculation type: | Single point |
Method: | DLPNO-CCSD(T) |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | N2 | 1.459922 |
C1 | H29 | 1.091875 |
C1 | H28 | 1.090006 |
C1 | H30 | 1.085345 |
N2 | C3 | 1.455808 |
N2 | C4 | 1.366559 |
C3 | H32 | 1.094155 |
C3 | H31 | 1.089084 |
C3 | H33 | 1.083862 |
C4 | O5 | 1.705042 |
C4 | N13 | 1.541327 |
C4 | N25 | 1.340396 |
O5 | S6 | 1.540584 |
S6 | C8 | 1.846319 |
S6 | O12 | 1.444288 |
S6 | O7 | 1.442153 |
C8 | F10 | 1.323802 |
C8 | F9 | 1.323374 |
C8 | F11 | 1.323058 |
N13 | C24 | 1.355081 |
N13 | C14 | 1.354773 |
C14 | C15 | 1.491135 |
C14 | C21 | 1.389200 |
C15 | C20 | 1.386613 |
C15 | N16 | 1.324509 |
N16 | C17 | 1.324947 |
C17 | C18 | 1.387197 |
C17 | H34 | 1.083630 |
C18 | C19 | 1.383617 |
C18 | H35 | 1.080853 |
C19 | C20 | 1.386185 |
C19 | H36 | 1.081702 |
C20 | H37 | 1.079762 |
C21 | C22 | 1.378546 |
C21 | H38 | 1.080064 |
C22 | C23 | 1.386830 |
C22 | H39 | 1.081233 |
C23 | C24 | 1.365935 |
C23 | H40 | 1.079622 |
C24 | H41 | 1.078236 |
N25 | C27 | 1.462297 |
N25 | C26 | 1.453423 |
C26 | H42 | 1.090897 |
C26 | H44 | 1.088590 |
C26 | H43 | 1.085239 |
C27 | H47 | 1.089594 |
C27 | H45 | 1.086983 |
C27 | H46 | 1.083528 |
CPCM Dielectric | -0.08791339Eh |
Parameters: |
|
Epsilon | 9.0800 |
Refrac | 1.4240 |
Epsilon function type | CPCM |
Radii (Å): |
|
C | 2.0400 |
N | 1.8600 |
O | 1.8240 |
S | 2.1600 |
F | 1.7640 |
H | 1.3200 |
Value | Units | |
---|---|---|
Total Energy | -1756.00429870 | Eh |
Nuclear Repulsion | 3221.05095511 | Eh |
Electronic Energy | -4977.05525380 | Eh |
One Electron Energy | -8799.65362765 | Eh |
Two Electron Energy | 3822.59837384 | Eh |
Potential Energy | -3510.09900969 | Eh |
Kinetic Energy | 1754.09471099 | Eh |
Virial Ratio | 2.00108865 | |
DLPNO-CCSD(T) CCSD Energy | -1761.21060722 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1761.44508175 | |
T1 diagnostic | 0.012609215 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 2.27255 | -1.39880 | 0.87375 |
y | -19.21525 | 14.20552 | -5.00973 |
z | -27.66703 | 22.84700 | -4.82004 |
μ [Debye] | 17.80957 |
Total Energy | -1756.0042987 | Eh |
CPCM Dielectric | -0.08791339 | Eh |
Nuclear Repulsion | 3221.05095511 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1761.21060722 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1761.44508175 |