GENERAL INFO

Title: /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_2c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200670
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 1.333137
O1 H14 0.965041
O2 C9 1.194136
N3 C8 1.338475
N3 C6 1.334342
N3 H15 1.054376
C4 C9 1.499940
C4 C5 1.390286
C4 C6 1.378507
C5 C7 1.386326
C5 H10 1.083098
C6 H11 1.080462
C7 C8 1.376250
C7 H12 1.080080
C8 H13 1.083701
C16 O20 1.423767
C16 H19 1.090537
C16 H18 1.090531
C16 H17 1.087454
O20 H21 0.971126
C22 O26 1.431613
C22 H25 1.090358
C22 H24 1.090206
C22 H23 1.087502
O26 H27 0.957622

Total SCF energy

Value Units
Total Energy -668.79576397 Eh
Nuclear Repulsion 778.06541380 Eh
Electronic Energy -1446.86117776 Eh
One Electron Energy -2440.03334171 Eh
Two Electron Energy 993.17216394 Eh
Potential Energy -1335.09105014 Eh
Kinetic Energy 666.29528617 Eh
Virial Ratio 2.00375281
Dispersion correction -0.008626127 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 24.51459 -22.45128 2.06331
y 2.08895 -2.27964 -0.19068
z 0.97299 -1.18002 -0.20703
μ [Debye] 5.29308

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -668.79576397 Eh
Final Single Point Energy -668.80703544
Nuclear Repulsion 778.0654138 Eh
Zero point vibrational energy 0.22578333 Eh
Dispersion correction -0.008626127 Eh

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