GENERAL INFO

Title: /Aniline_Clusters/MeOH_Clusters Aniline_MeOH_4g
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200761
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 1.462419
N1 H15 1.061809
N1 H13 1.043008
N1 H14 1.014774
C2 C3 1.383813
C2 C4 1.380793
C3 C5 1.385544
C3 H8 1.084416
C4 C6 1.387175
C4 H9 1.083834
C5 C7 1.387830
C5 H10 1.081810
C6 C7 1.385792
C6 H11 1.081552
C7 H12 1.081723
C16 O20 1.424645
C16 H19 1.092330
C16 H18 1.090221
C16 H17 1.087522
O20 H21 0.972206
C22 O26 1.428508
C22 H24 1.090769
C22 H25 1.090443
C22 H23 1.087381
O26 H27 0.978392
C28 O32 1.429847
C28 H30 1.090363
C28 H31 1.090230
C28 H29 1.086794
O32 H33 0.965259
C34 O38 1.425470
C34 H37 1.091152
C34 H36 1.090636
C34 H35 1.087467
O38 H39 0.964806

Total SCF energy

Value Units
Total Energy -751.02487027 Eh
Nuclear Repulsion 1069.13277817 Eh
Electronic Energy -1820.15764844 Eh
One Electron Energy -3129.72938630 Eh
Two Electron Energy 1309.57173786 Eh
Potential Energy -1498.72264055 Eh
Kinetic Energy 747.69777028 Eh
Virial Ratio 2.00444979
Dispersion correction -0.017378406 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.54294 -4.04814 0.49480
y -13.13938 12.21036 -0.92902
z 6.58736 -6.97186 -0.38450
μ [Debye] 2.84835

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -751.02487027 Eh
Final Single Point Energy -751.05422102
Nuclear Repulsion 1069.13277817 Eh
Zero point vibrational energy 0.34965771 Eh
Dispersion correction -0.017378406 Eh

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