GENERAL INFO

Title: /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200672
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C8H14NO4
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 1.311807
O1 H14 1.002200
O2 C9 1.200931
N3 C8 1.339351
N3 C6 1.336585
N3 H15 1.042070
C4 C9 1.507045
C4 C5 1.389304
C4 C6 1.377586
C5 C7 1.387717
C5 H10 1.083174
C6 H11 1.080596
C7 C8 1.374578
C7 H12 1.080124
C8 H13 1.080819
C16 O20 1.429194
C16 H19 1.090358
C16 H18 1.090251
C16 H17 1.086571
O20 H21 0.955707
C22 O26 1.432019
C22 H24 1.089664
C22 H25 1.089645
C22 H23 1.087352
O26 H27 0.957033

Total SCF energy

Value Units
Total Energy -668.80022896 Eh
Nuclear Repulsion 772.03624133 Eh
Electronic Energy -1440.83647029 Eh
One Electron Energy -2428.71760790 Eh
Two Electron Energy 987.88113762 Eh
Potential Energy -1335.09755714 Eh
Kinetic Energy 666.29732818 Eh
Virial Ratio 2.00375643
Dispersion correction -0.008008587 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.58102 -0.80817 2.77285
y 7.15485 -6.64553 0.50932
z -1.18147 1.43375 0.25228
μ [Debye] 7.19456

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -668.80022896 Eh
Final Single Point Energy -668.81069942
Nuclear Repulsion 772.03624133 Eh
Zero point vibrational energy 0.22522557 Eh
Dispersion correction -0.008008587 Eh

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