GENERAL INFO

Title: mepanipyrim_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396055
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H13N3
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
N1 C4 1.390706
N1 H18 1.007393
N1 C5 1.360890
N2 C5 1.325700
N2 C6 1.328999
N3 C10 1.322034
N3 C5 1.335937
C4 C8 1.395467
C4 C7 1.398938
C6 C9 1.384459
C6 C13 1.495005
C7 H19 1.084434
C7 C11 1.381478
C8 C12 1.387140
C8 H20 1.077135
C9 C10 1.395770
C9 H21 1.079516
C10 C15 1.428326
C11 H22 1.082077
C11 C14 1.387485
C12 H23 1.082350
C12 C14 1.385084
C13 H24 1.090714
C13 H26 1.088119
C13 H25 1.089581
C14 H27 1.081343
C15 C16 1.202383
C16 C17 1.450030
C17 H29 1.090438
C17 H30 1.089801
C17 H28 1.090187

Total SCF energy

Value Units
Total Energy -705.58052105 Eh
Nuclear Repulsion 1045.49006637 Eh
Electronic Energy -1751.07058742 Eh
One Electron Energy -3028.17796385 Eh
Two Electron Energy 1277.10737643 Eh
Potential Energy -1408.08279894 Eh
Kinetic Energy 702.50227789 Eh
Virial Ratio 2.00438183
Dispersion correction -0.009639965 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.87082 2.88050 -0.99032
y 2.21176 -2.35479 -0.14304
z 0.05836 -0.05217 0.00619
μ [Debye] 2.54336

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -705.58052105 Eh
Final Single Point Energy -705.59016102
Nuclear Repulsion 1045.49006637 Eh
Dispersion correction -0.009639965 Eh

Report data Creative Commons License
This HTML file Creative Commons License