GENERAL INFO

Title: terbuthylazine_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402625
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H16ClN5
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
Cl1 C14 1.735771
N2 H25 1.009121
N2 C7 1.467315
N2 C11 1.332884
N3 C12 1.329300
N3 C11 1.328281
N4 C14 1.303903
N4 C11 1.354162
N5 C12 1.332287
N5 H28 1.007986
N5 C13 1.446780
N6 C14 1.305249
N6 C12 1.350380
C7 C10 1.527814
C7 C9 1.526837
C7 C8 1.527471
C8 H18 1.087779
C8 H17 1.091082
C8 H16 1.090809
C9 H21 1.089520
C9 H20 1.091621
C9 H19 1.091876
C10 H24 1.091196
C10 H22 1.088900
C10 H23 1.091212
C13 H26 1.089735
C13 H27 1.089653
C13 C15 1.519407
C15 H29 1.090016
C15 H31 1.090714
C15 H30 1.090801

Solvation input

CPCM Dielectric -0.01923986Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1086.70406746 Eh
Nuclear Repulsion 1150.51944370 Eh
Electronic Energy -2237.22351117 Eh
One Electron Energy -3769.97249416 Eh
Two Electron Energy 1532.74898299 Eh
Potential Energy -2169.96305775 Eh
Kinetic Energy 1083.25899029 Eh
Virial Ratio 2.00318029
Dispersion correction -0.013476273 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 35.48775 -33.32707 2.16068
y -12.71963 11.56374 -1.15590
z 1.88578 -1.50644 0.37934
μ [Debye] 6.30270

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.70406746 Eh
Final Single Point Energy -1086.71754374
CPCM Dielectric -0.01923986 Eh
Nuclear Repulsion 1150.5194437 Eh
Dispersion correction -0.013476273 Eh

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