GENERAL INFO

Title: /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_2e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200668
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 1.333219
O1 H14 0.965001
O2 C9 1.194315
N3 C8 1.338880
N3 C6 1.335892
N3 H15 1.029380
C4 C9 1.499765
C4 C5 1.390449
C4 C6 1.378064
C5 C7 1.386497
C5 H10 1.083137
C6 H11 1.080034
C7 C8 1.375640
C7 H12 1.080044
C8 H13 1.080415
C16 O20 1.425801
C16 H18 1.091349
C16 H19 1.090747
C16 H17 1.088135
O20 H21 0.956665
C22 O26 1.425913
C22 H24 1.091319
C22 H25 1.090756
C22 H23 1.088123
O26 H27 0.956750

Total SCF energy

Value Units
Total Energy -668.79049428 Eh
Nuclear Repulsion 798.09591213 Eh
Electronic Energy -1466.88640641 Eh
One Electron Energy -2480.13795027 Eh
Two Electron Energy 1013.25154386 Eh
Potential Energy -1335.09021968 Eh
Kinetic Energy 666.29972540 Eh
Virial Ratio 2.00373821
Dispersion correction -0.010017515 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -22.01683 19.95382 -2.06301
y 2.56679 -2.73222 -0.16543
z 0.07436 -0.02514 0.04922
μ [Debye] 5.26209

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -668.79049428 Eh
Final Single Point Energy -668.8023852
Nuclear Repulsion 798.09591213 Eh
Zero point vibrational energy 0.22545682 Eh
Dispersion correction -0.010017515 Eh

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