GENERAL INFO

Title: /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_2g
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200666
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C8H14NO4
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
O1 C9 1.334456
O1 H14 0.964910
O2 C9 1.193850
N3 C8 1.340850
N3 C6 1.335905
N3 H15 1.041772
C4 C9 1.499832
C4 C5 1.390566
C4 C6 1.378167
C5 C7 1.387881
C5 H10 1.083462
C6 H11 1.080551
C7 C8 1.374023
C7 H12 1.080721
C8 H13 1.080942
C16 O20 1.431964
C16 H18 1.089693
C16 H19 1.089645
C16 H17 1.087408
O20 H21 0.957054
C22 O26 1.422999
C22 H24 1.091883
C22 H25 1.091770
C22 H23 1.088317
O26 H27 0.956452

Total SCF energy

Value Units
Total Energy -668.78941943 Eh
Nuclear Repulsion 769.41424150 Eh
Electronic Energy -1438.20366092 Eh
One Electron Energy -2423.21859541 Eh
Two Electron Energy 985.01493449 Eh
Potential Energy -1335.09323768 Eh
Kinetic Energy 666.30381825 Eh
Virial Ratio 2.00373043
Dispersion correction -0.008130801 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.46155 -1.16735 2.29420
y -12.25493 11.03220 -1.22274
z 2.91722 -3.26422 -0.34700
μ [Debye] 6.66651

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -668.78941943 Eh
Final Single Point Energy -668.79972803
Nuclear Repulsion 769.4142415 Eh
Zero point vibrational energy 0.22513493 Eh
Dispersion correction -0.008130801 Eh

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