GENERAL INFO

Title: C19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484808
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C17H21LiN4O6
Calculation type: Geometry optimization
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 1.301885
N1 C3 1.290206
N1 C4 1.465109
C3 H5 1.092119
C3 C6 1.484336
C4 H8 1.098119
C4 H7 1.098308
C4 H9 1.096773
C6 H12 1.103260
C6 H11 1.097792
C6 H10 1.102099
C13 C14 1.238723
C13 O15 1.228720
C14 C35 1.411318
Li16 O18 1.946457
Li16 O15 1.939640
Li16 O2 1.909482
Li16 O17 1.942337
O17 C19 1.415051
O17 C23 1.414218
O18 C31 1.417008
O18 C27 1.416329
C19 H22 1.098208
C19 H21 1.105022
C19 H20 1.104947
C23 H26 1.105203
C23 H25 1.098452
C23 H24 1.105365
C27 H29 1.098501
C27 H30 1.105310
C27 H28 1.104658
C31 H34 1.104702
C31 H33 1.098826
C31 H32 1.104364
C35 C36 1.415962
C35 C37 1.416419
C36 H39 1.091326
C36 C38 1.393852
C37 H41 1.091059
C37 C40 1.393426
C38 C46 1.446668
C38 C42 1.405913
C40 C42 1.405779
C40 C48 1.446775
C42 N43 1.458624
N43 O45 1.216200
N43 O44 1.216521
C46 N47 1.156320
C48 N49 1.156357

Solvation input

CPCM Dielectric -0.04346382485802Eh

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 -1337.59320828080627 Eh
Nuclear Repulsion 2493.08820161606855 Eh
Electronic Energy -3830.63860375220429 Eh
One Electron Energy -6775.07371991808486 Eh
Two Electron Energy 2944.43511616588057 Eh
Potential Energy -2661.14460167878497 Eh
Kinetic Energy 1323.55139339797893 Eh
Virial Ratio 2.01060919504363

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 58.552408956 -51.352114605 7.200294352
y -2.033005427 1.936378828 -0.096626599
z -6.769957167 5.185863683 -1.584093484
μ [Debye] 18.740986682

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1337.59320828 Eh
Dispersion correction -0.10550685 Eh
Final Single Point Energy -1337.70249467 Eh
CPCM Dielectric -0.04346382 Eh
Nuclear Repulsion 2493.08820162 Eh
Zero point vibrational energy 0.37569079 Eh
Total enthalpy -1337.29330461 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.05576787 Eh
Rotational entropy 0.01728078 Eh
Translational entropy 0.02077797 Eh
Final entropy 0.09382662 Eh
Final Gibbs free energy -1337.38713123 Eh

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