GENERAL INFO

Title: /Aniline_Clusters/MeOH_Clusters Aniline_MeOH_4f
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200762
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C10H24NO4
Calculation type: Geometry optimization Minimum
Method: ( 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
N1 C2 1.463568
N1 H15 1.052595
N1 H13 1.047202
N1 H14 1.016453
C2 C3 1.382950
C2 C4 1.381513
C3 C5 1.386066
C3 H8 1.083291
C4 C6 1.386835
C4 H9 1.082635
C5 C7 1.387551
C5 H10 1.081708
C6 C7 1.386716
C6 H11 1.081792
C7 H12 1.081798
C16 O20 1.421731
C16 H19 1.092224
C16 H18 1.090711
C16 H17 1.087618
O20 H21 0.974282
C22 O26 1.423281
C22 H25 1.091678
C22 H24 1.090784
C22 H23 1.088027
O26 H27 0.969376
C28 O32 1.434518
C28 H30 1.090106
C28 H31 1.089750
C28 H29 1.088195
O32 H33 0.957913
C34 O38 1.421703
C34 H36 1.091360
C34 H37 1.091329
C34 H35 1.088525
O38 H39 0.964638

Total SCF energy

Value Units
Total Energy -751.03651898 Eh
Nuclear Repulsion 1114.08237972 Eh
Electronic Energy -1865.11889870 Eh
One Electron Energy -3219.63959164 Eh
Two Electron Energy 1354.52069294 Eh
Potential Energy -1498.75406779 Eh
Kinetic Energy 747.71754881 Eh
Virial Ratio 2.00443880
Dispersion correction -0.018909170 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 12.36272 -11.28278 1.07994
y -0.64229 0.02105 -0.62124
z -3.88095 3.46233 -0.41862
μ [Debye] 3.34075

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -751.03651898 Eh
Nuclear Repulsion 1114.08237972 Eh
Zero point vibrational energy 0.34931954 Eh
Dispersion correction -0.018909170 Eh

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