GENERAL INFO

Title: /Aniline_Clusters/MeOH_Clusters Aniline_MeOH_4e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200763
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C10H24NO4
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 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 1.463538
N1 H15 1.052937
N1 H13 1.046859
N1 H14 1.016430
C2 C4 1.382987
C2 C3 1.381480
C3 C5 1.386812
C3 H8 1.082644
C4 C6 1.386040
C4 H9 1.083315
C5 C7 1.386716
C5 H10 1.081782
C6 C7 1.387533
C6 H11 1.081712
C7 H12 1.081786
C16 O20 1.421761
C16 H19 1.092164
C16 H18 1.090742
C16 H17 1.087643
O20 H21 0.974312
C22 O26 1.423174
C22 H25 1.091632
C22 H24 1.090728
C22 H23 1.088035
O26 H27 0.969303
C28 O32 1.434462
C28 H30 1.090033
C28 H31 1.089777
C28 H29 1.088189
O32 H33 0.957843
C34 O38 1.421753
C34 H36 1.091421
C34 H37 1.091252
C34 H35 1.088507
O38 H39 0.964708

Total SCF energy

Value Units
Total Energy -751.03300278 Eh
Nuclear Repulsion 1098.15585254 Eh
Electronic Energy -1849.18885531 Eh
One Electron Energy -3187.75415663 Eh
Two Electron Energy 1338.56530132 Eh
Potential Energy -1498.65982350 Eh
Kinetic Energy 747.62682072 Eh
Virial Ratio 2.00455599
Dispersion correction -0.018867507 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 12.70174 -11.57367 1.12807
y -0.10298 -0.45829 -0.56127
z -2.90776 2.57499 -0.33277
μ [Debye] 3.31245

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -751.03300278 Eh
Final Single Point Energy -751.05526702
Nuclear Repulsion 1098.15585254 Eh
Zero point vibrational energy 0.34924436 Eh
Dispersion correction -0.018867507 Eh

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