GENERAL INFO

Title: /DFT/ODV ODV_Conformer1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485198
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 C3 1.532487
C1 C6 1.516985
C1 H2 1.093439
C1 C16 1.550784
C3 N36 1.506308
C3 H5 1.090224
C3 H4 1.087805
C6 C8 1.391160
C6 C7 1.395937
C7 H10 1.083977
C7 C9 1.383272
C8 H12 1.084879
C8 C11 1.386499
C9 C13 1.392757
C9 H14 1.082592
C11 C13 1.391518
C11 H15 1.084830
C13 O34 1.354393
C16 C18 1.529938
C16 O32 1.457053
C16 C17 1.529391
C17 H20 1.092057
C17 H21 1.093452
C17 C19 1.529527
C18 H24 1.094129
C18 C22 1.531038
C18 H23 1.091678
C19 H27 1.097906
C19 C25 1.527318
C19 H26 1.091355
C22 H29 1.097026
C22 H28 1.091541
C22 C25 1.527360
C25 H30 1.091599
C25 H31 1.095165
O32 H33 0.959781
O34 H35 0.960429
N36 H45 1.036566
N36 C37 1.485110
N36 C41 1.486889
C37 H40 1.088163
C37 H39 1.088273
C37 H38 1.089281
C41 H43 1.088146
C41 H42 1.086189
C41 H44 1.089054

Total SCF energy

Value Units
Total Energy -830.98350431774395 Eh
Nuclear Repulsion 1568.85653405029029 Eh
Electronic Energy -2399.84003960050950 Eh
One Electron Energy -4223.75707452525148 Eh
Two Electron Energy 1823.91703492474198 Eh
Potential Energy -1658.17383738116769 Eh
Kinetic Energy 827.19033306342385 Eh
Virial Ratio 2.00458560878035

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 19.421166746 -16.630140628 2.791026118
y 0.884115955 -2.899776654 -2.015660698
z 0.399548648 -0.756129098 -0.356580451
μ [Debye] 8.797656190

Quadrupole moment

NUC ELEC TOTAL
xx 3154.051473000 -3207.644404215 -53.592931215
yy 1875.111312066 -1938.127106378 -63.015794312
zz 554.480196485 -631.041218638 -76.561022153
xy 30.202529326 -42.275895442 -12.073366116
xz 7.293860041 -0.074510691 7.219349350
yz -6.781489608 6.319430825 -0.462058783
1/3 trace -64.389916
Anisotropy 31.530848

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -830.98350432 Eh
Dispersion correction -0.09629562 Eh
Final Single Point Energy -831.07984276 Eh
Nuclear Repulsion 1568.85653405 Eh
Zero point vibrational energy 0.40978649 Eh
Total enthalpy -830.65026094 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02737384 Eh
Rotational entropy 0.01608471 Eh
Translational entropy 0.02024821 Eh
Final entropy 0.06370676 Eh
Final Gibbs free energy -830.71394236 Eh

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