GENERAL INFO

Title: /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3f
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200660
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C9H18NO5
Calculation type: Geometry optimization
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
O1 C9 1.313332
O1 H14 1.000014
O2 C9 1.201411
N3 C8 1.339018
N3 C6 1.337824
N3 H15 1.038451
C4 C9 1.505393
C4 C5 1.391118
C4 C6 1.376311
C5 C7 1.385935
C5 H10 1.083066
C6 H11 1.080427
C7 C8 1.376159
C7 H12 1.080061
C8 H13 1.082070
C16 O20 1.430372
C16 H18 1.089914
C16 H19 1.089911
C16 H17 1.087469
O20 H21 0.956811
C22 O26 1.423322
C22 H24 1.091878
C22 H25 1.091731
C22 H23 1.088244
O26 H27 0.956602
C28 O32 1.428699
C28 H31 1.090450
C28 H30 1.090444
C28 H29 1.086605
O32 H33 0.955625

Total SCF energy

Value Units
Total Energy -784.55351402 Eh
Nuclear Repulsion 967.58061842 Eh
Electronic Energy -1752.13413244 Eh
One Electron Energy -2975.21624290 Eh
Two Electron Energy 1223.08211045 Eh
Potential Energy -1566.16350550 Eh
Kinetic Energy 781.60999147 Eh
Virial Ratio 2.00376597
Dispersion correction -0.010074192 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 10.06217 -8.14167 1.92050
y 3.87857 -2.32178 1.55679
z 0.30044 -0.15977 0.14068
μ [Debye] 6.29408

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -784.55351402 Eh
Nuclear Repulsion 967.58061842 Eh
Zero point vibrational energy 0.2783041 Eh
Dispersion correction -0.010074192 Eh

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