GENERAL INFO

Title: C18-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484806
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C17H29LiN2O4
Calculation type: Single point
Method: DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
N1 O2 1.302547
N1 C3 1.289688
N1 C4 1.464280
C3 H5 1.092014
C3 C6 1.484060
C4 H7 1.098275
C4 H9 1.096807
C4 H8 1.098605
C6 H11 1.097933
C6 H10 1.102182
C6 H12 1.103798
C13 C14 1.233385
C13 O15 1.248931
C14 C35 1.441473
Li16 O18 1.956452
Li16 O2 1.924412
Li16 O15 1.908895
Li16 O17 1.953340
O17 C19 1.414656
O17 C23 1.412772
O18 C31 1.416100
O18 C27 1.414799
C19 H22 1.097989
C19 H20 1.105025
C19 H21 1.105372
C23 H26 1.105557
C23 H25 1.098393
C23 H24 1.105388
C27 H29 1.098569
C27 H30 1.105491
C27 H28 1.105011
C31 H33 1.098781
C31 H34 1.105046
C31 H32 1.104452
C35 C37 1.409509
C35 C36 1.410071
C36 C38 1.393649
C36 H39 1.094486
C37 H41 1.094399
C37 C40 1.393351
C38 H44 1.091035
C38 C42 1.413698
C40 H43 1.090979
C40 C42 1.413898
C42 N45 1.388370
N45 C47 1.448103
N45 C46 1.448095
C46 H49 1.108474
C46 H50 1.102643
C46 H48 1.098331
C47 H51 1.098337
C47 H52 1.102728
C47 H53 1.108337

Solvation input

CPCM Dielectric -0.03677783528033Eh

Parameters:
Epsilon 7.4257
Refrac 1.4050
Epsilon function type CPCM

Radii (Å):
N 1.8900
O 2.2940
C 1.8500
H 1.2000
Li 1.8200

Total SCF energy

Value Units
Total Energy -1082.76091222431319 Eh
Nuclear Repulsion 2042.18648929138294 Eh
Electronic Energy -3124.90727765561269 Eh
One Electron Energy -5532.85785475447210 Eh
Two Electron Energy 2407.95057709885941 Eh
Potential Energy -2152.67886035312040 Eh
Kinetic Energy 1069.91794812880698 Eh
Virial Ratio 2.01200369067363

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.619994409 1.416663237 0.796668828
y -3.356646039 3.166921240 -0.189724799
z -9.149332892 6.037692847 -3.111640045
μ [Debye] 8.178501384

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1082.76091222 Eh
Dispersion correction -0.10248156 Eh
Final Single Point Energy -1082.86339378 Eh
CPCM Dielectric -0.03677784 Eh
Nuclear Repulsion 2042.18648929 Eh
Zero point vibrational energy 0.44870238 Eh
Total enthalpy -1082.38292708 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.05255605 Eh
Rotational entropy 0.01691428 Eh
Translational entropy 0.0205723 Eh
Final entropy 0.09004263 Eh
Final Gibbs free energy -1082.47296971 Eh

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