Title: | 4_DHP-pos4_ylidene_mecn_hess |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305234 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Mulks, Florian |
Formula: | C10H16N3 |
Calculation type: | Single point Minimum |
Method: | DFT ( PBEh-3c ) |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | N2 | 1.458992 |
C1 | H15 | 1.088700 |
C1 | H14 | 1.088410 |
C1 | H16 | 1.085474 |
N2 | C3 | 1.462074 |
N2 | C4 | 1.313344 |
C3 | H19 | 1.089048 |
C3 | H17 | 1.088532 |
C3 | H18 | 1.085269 |
C4 | N5 | 1.411325 |
C4 | N11 | 1.312884 |
N5 | C6 | 1.362500 |
N5 | C10 | 1.362429 |
C6 | C7 | 1.364414 |
C6 | H20 | 1.082459 |
C7 | C8 | 1.423077 |
C7 | H21 | 1.085204 |
C8 | C9 | 1.422795 |
C9 | C10 | 1.364188 |
C9 | H22 | 1.085284 |
C10 | H23 | 1.082420 |
N11 | C12 | 1.462034 |
N11 | C13 | 1.459231 |
C12 | H25 | 1.089055 |
C12 | H24 | 1.088480 |
C12 | H26 | 1.085275 |
C13 | H28 | 1.088550 |
C13 | H27 | 1.088520 |
C13 | H29 | 1.085465 |
CPCM Dielectric | -0.10214447Eh |
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 | -553.49477387 | Eh |
Nuclear Repulsion | 839.13196830 | Eh |
Electronic Energy | -1392.62674217 | Eh |
One Electron Energy | -2395.33135881 | Eh |
Two Electron Energy | 1002.70461664 | Eh |
Potential Energy | -1102.64383221 | Eh |
Kinetic Energy | 549.14905835 | Eh |
Virial Ratio | 2.00791354 | |
Dispersion correction | -0.019491626 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -13.08121 | 7.68957 | -5.39164 |
y | 0.08655 | -0.06613 | 0.02042 |
z | 3.08388 | -1.80991 | 1.27397 |
μ [Debye] | 14.08191 |
Total Energy | -553.49477387 | Eh |
CPCM Dielectric | -0.10214447 | Eh |
Nuclear Repulsion | 839.1319683 | Eh |
Zero point vibrational energy | 0.26083315 | Eh |
Dispersion correction | -0.019491626 | Eh |