GENERAL INFO

Title: /DFT/TRA TRA_Conformer10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485215
Program: Orca 6.0.1 - RELEASE
Author: McLachlan, Dawson
Formula: C16H26NO2
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C6 1.387848
C1 C2 1.392087
C1 H7 1.080575
C2 O11 1.349828
C2 C3 1.396055
C3 C4 1.389772
C3 H8 1.083152
C4 C5 1.395190
C4 C16 1.530059
C5 C6 1.386350
C5 H9 1.080374
C6 H10 1.083565
O11 C12 1.422250
C12 H13 1.093397
C12 H14 1.093306
C12 H15 1.087137
C16 O31 1.461105
C16 C17 1.533135
C16 C18 1.545002
C17 H20 1.088931
C17 C19 1.526790
C17 H21 1.094010
C18 C22 1.539841
C18 C33 1.530522
C18 H23 1.091435
C19 C24 1.526327
C19 H26 1.091289
C19 H25 1.094181
C22 H27 1.090582
C22 C24 1.528300
C22 H28 1.093420
C24 H30 1.091362
C24 H29 1.095682
O31 H32 0.960475
C33 H34 1.091199
C33 N36 1.506256
C33 H35 1.087533
N36 C37 1.485780
N36 C41 1.485543
N36 H45 1.036367
C37 H39 1.089133
C37 H40 1.086229
C37 H38 1.088115
C41 H43 1.087917
C41 H44 1.089126
C41 H42 1.088250

Total SCF energy

Value Units
Total Energy -830.96423157647257 Eh
Nuclear Repulsion 1568.77997163003579 Eh
Electronic Energy -2399.74420793577065 Eh
One Electron Energy -4223.64229903171690 Eh
Two Electron Energy 1823.89809109594603 Eh
Potential Energy -1658.22784705140975 Eh
Kinetic Energy 827.26361547493707 Eh
Virial Ratio 2.00447332148098

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 15.442976391 -13.060541554 2.382434837
y -5.995531248 3.187313286 -2.808217962
z 2.216705400 -1.557112365 0.659593034
μ [Debye] 9.509568104

Quadrupole moment

NUC ELEC TOTAL
xx 3546.759656422 -3592.573615805 -45.813959383
yy 1696.856389671 -1754.525297926 -57.668908254
zz 680.969016792 -758.452107207 -77.483090415
xy -1353.779216760 1330.145055657 -23.634161104
xz 288.583523261 -286.150589538 2.432933723
yz -203.425113790 200.784301267 -2.640812523
1/3 trace -60.321986
Anisotropy 49.824067

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -830.96423158 Eh
Dispersion correction -0.09559858 Eh
Final Single Point Energy -831.05998016 Eh
Nuclear Repulsion 1568.77997163 Eh
Zero point vibrational energy 0.40976237 Eh
Total enthalpy -830.63158533 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02786646 Eh
Rotational entropy 0.01603265 Eh
Translational entropy 0.02024821 Eh
Final entropy 0.06414732 Eh
Final Gibbs free energy -830.69306481 Eh

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