GENERAL INFO

Title: mepanipyrim_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396053
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 1.390710
N1 H18 1.009904
N1 C5 1.360484
N2 C6 1.323806
N2 C5 1.336749
N3 C5 1.325292
N3 C10 1.332305
C4 C8 1.401174
C4 C7 1.397238
C6 C9 1.392918
C6 C13 1.492234
C7 H19 1.077259
C7 C11 1.389019
C8 H20 1.084569
C8 C12 1.382772
C9 H21 1.080013
C9 C10 1.386505
C10 C15 1.428205
C11 H22 1.082937
C11 C14 1.385751
C12 C14 1.389373
C12 H23 1.082622
C13 H24 1.091264
C13 H26 1.090653
C13 H25 1.088209
C14 H27 1.081964
C15 C16 1.204322
C16 C17 1.448773
C17 H29 1.090800
C17 H30 1.090644
C17 H28 1.090038

Solvation input

CPCM Dielectric -0.02044780Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -705.60219606 Eh
Nuclear Repulsion 1052.05146695 Eh
Electronic Energy -1757.65366301 Eh
One Electron Energy -3042.13675729 Eh
Two Electron Energy 1284.48309429 Eh
Potential Energy -1408.07396822 Eh
Kinetic Energy 702.47177216 Eh
Virial Ratio 2.00445630
Dispersion correction -0.009639026 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.08008 2.94766 -1.13242
y -2.37364 2.43618 0.06253
z -0.03116 0.02520 -0.00596
μ [Debye] 2.88281

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -705.60219606 Eh
Final Single Point Energy -705.61183508
CPCM Dielectric -0.0204478 Eh
Nuclear Repulsion 1052.05146695 Eh
Dispersion correction -0.009639026 Eh

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