GENERAL INFO

Title: /Aniline_Clusters/MeOH_Clusters Aniline_MeOH_4s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200751
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 1.462910
N1 H13 1.055220
N1 H14 1.054082
N1 H15 1.015608
C2 C4 1.385247
C2 C3 1.382766
C3 C5 1.387951
C3 H8 1.082537
C4 C6 1.386592
C4 H9 1.083362
C5 C7 1.387255
C5 H10 1.081725
C6 C7 1.389724
C6 H11 1.081907
C7 H12 1.081964
C16 O20 1.433036
C16 H17 1.090019
C16 H19 1.089821
C16 H18 1.087030
O20 H21 0.960944
C22 O26 1.426908
C22 H25 1.092000
C22 H24 1.090338
C22 H23 1.087624
O26 H27 0.968905
C28 O32 1.422329
C28 H30 1.091720
C28 H31 1.090596
C28 H29 1.087724
O32 H33 0.978556
C34 O38 1.422406
C34 H37 1.092137
C34 H36 1.091435
C34 H35 1.087617
O38 H39 0.967401

Total SCF energy

Value Units
Total Energy -751.03219976 Eh
Nuclear Repulsion 1121.85422520 Eh
Electronic Energy -1872.88642496 Eh
One Electron Energy -3234.83462995 Eh
Two Electron Energy 1361.94820498 Eh
Potential Energy -1498.70219371 Eh
Kinetic Energy 747.66999395 Eh
Virial Ratio 2.00449691
Dispersion correction -0.019619062 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 11.98615 -12.23095 -0.24480
y -1.36065 1.17434 -0.18631
z 7.24624 -7.06561 0.18063
μ [Debye] 0.90676

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -751.03219976 Eh
Nuclear Repulsion 1121.8542252 Eh
Zero point vibrational energy 0.34903517 Eh
Dispersion correction -0.019619062 Eh

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