GENERAL INFO

Title: /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3n
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200652
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C9H18NO5
Calculation type: Geometry optimization
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
O1 C9 1.333913
O1 H14 0.964835
O2 C9 1.194727
N3 C8 1.337853
N3 C6 1.335258
N3 H15 1.034976
C4 C9 1.498628
C4 C5 1.390668
C4 C6 1.378025
C5 C7 1.385894
C5 H10 1.083045
C6 H11 1.080164
C7 C8 1.376624
C7 H12 1.080031
C8 H13 1.080620
C16 O20 1.419263
C16 H18 1.092893
C16 H19 1.091526
C16 H17 1.089401
O20 H21 0.972373
C22 O26 1.425434
C22 H24 1.091977
C22 H25 1.090967
C22 H23 1.088483
O26 H27 0.956391
C28 O32 1.426830
C28 H30 1.090816
C28 H31 1.090707
C28 H29 1.087466
O32 H33 0.956642

Total SCF energy

Value Units
Total Energy -784.54818142 Eh
Nuclear Repulsion 1014.66474259 Eh
Electronic Energy -1799.21292401 Eh
One Electron Energy -3068.49831797 Eh
Two Electron Energy 1269.28539395 Eh
Potential Energy -1566.15329841 Eh
Kinetic Energy 781.60511699 Eh
Virial Ratio 2.00376541
Dispersion correction -0.012370162 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 27.35036 -25.63712 1.71324
y 0.12935 0.36935 0.49871
z 0.40304 -0.20747 0.19557
μ [Debye] 4.56261

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -784.54818142 Eh
Final Single Point Energy -784.56325701
Nuclear Repulsion 1014.66474259 Eh
Zero point vibrational energy 0.27910819 Eh
Dispersion correction -0.012370162 Eh

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