GENERAL INFO

Title: TS-Int-2_T1_Opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479911
Program: Orca 6.0.1 - RELEASE
Author: Hölter, Niklas
Formula: C25H25NO4
Calculation type: Single point
Method: DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 3
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H31 1.089477
C1 H33 1.091096
C1 C2 1.499162
C1 H32 1.092613
C2 N30 1.333547
C2 C3 1.392412
C3 H34 1.082914
C3 C4 1.378291
C4 C5 1.396656
C4 H35 1.084708
C5 C6 1.449244
C5 C29 1.408568
C6 C22 1.476637
C6 H36 1.081925
H7 C28 1.082240
C8 C9 1.523467
C8 C39 1.369502
C8 H55 1.086308
C9 C21 1.558561
C9 H40 1.090574
C9 C10 1.541645
C10 H41 1.090458
C10 H42 1.088206
C10 C11 1.537272
C11 C20 1.550308
C11 C16 1.532968
C11 C12 1.528489
C12 O13 1.330446
C12 O15 1.201366
O13 C14 1.427200
C14 H44 1.089798
C14 H43 1.086331
C14 H45 1.089566
C16 O19 1.202354
C16 O17 1.331712
O17 C18 1.430041
C18 H47 1.089660
C18 H48 1.086159
C18 H46 1.089399
C20 H49 1.090467
C20 C29 1.519594
C20 C21 1.547790
C21 H50 1.086043
C21 C22 1.484794
C22 C23 1.407695
C23 C28 1.420970
C23 C24 1.420592
C24 C25 1.378400
C24 H51 1.082581
C25 C26 1.393119
C25 H52 1.083924
C26 C27 1.393908
C26 H53 1.082955
C27 C28 1.377480
C27 H54 1.083865
C29 N30 1.325189
H37 C39 1.082966
H38 C39 1.084407

Solvation input

CPCM Dielectric -0.01363897222166Eh

Parameters:
Epsilon 2.3870
Refrac 1.4961
Epsilon function type CPCM

Radii (Å):
C 2.0400
H 1.3200
O 1.8240
N 1.8600

Total SCF energy

Value Units
Total Energy -1323.37662013855970 Eh
Nuclear Repulsion 3044.27393390244333 Eh
Electronic Energy -4367.63695823525813 Eh
One Electron Energy -7855.70612671508570 Eh
Two Electron Energy 3488.06916847982711 Eh
Potential Energy -2640.97225408615577 Eh
Kinetic Energy 1317.59563394759607 Eh
Virial Ratio 2.00438752682691

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.455417104 -0.449091317 0.006325787
y 1.856455552 -1.570741287 0.285714265
z -2.117957452 1.941392928 -0.176564524
μ [Debye] 0.853861370

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:
All Homo/Lumo range:

Final results

Total Energy -1323.37662014 Eh
Dispersion correction -0.03345781 Eh
Final Single Point Energy -1323.4109899 Eh
CPCM Dielectric -0.01363897 Eh
Nuclear Repulsion 3044.2739339 Eh
Zero point vibrational energy 0.44899857 Eh
<S^2> 2.112 (expected value: 2)
Total enthalpy -1322.93429966 Eh
Electronic entropy 0.00103729 Eh
Vibrational entropy 0.04247842 Eh
Rotational entropy 0.0170581 Eh
Translational entropy 0.02084687 Eh
Final entropy 0.08142068 Eh
Final Gibbs free energy -1323.01572033 Eh

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