GENERAL INFO

Title: terbuthylazine_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402626
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 1.735716
N2 C7 1.467955
N2 H25 1.008792
N2 C11 1.332552
N3 C11 1.325140
N3 C12 1.333554
N4 C11 1.356451
N4 C14 1.301665
N5 H28 1.008988
N5 C12 1.332597
N5 C13 1.446125
N6 C12 1.345933
N6 C14 1.307835
C7 C8 1.526807
C7 C9 1.528080
C7 C10 1.528372
C8 H16 1.092165
C8 H17 1.092052
C8 H18 1.089692
C9 H20 1.091385
C9 H21 1.088616
C9 H19 1.091604
C10 H23 1.088625
C10 H22 1.091372
C10 H24 1.091791
C13 H26 1.091389
C13 H27 1.087285
C13 C15 1.519354
C15 H31 1.090910
C15 H30 1.091257
C15 H29 1.090628

Solvation input

CPCM Dielectric -0.01871076Eh

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 -1086.70367050 Eh
Nuclear Repulsion 1135.85858898 Eh
Electronic Energy -2222.56225948 Eh
One Electron Energy -3740.76002319 Eh
Two Electron Energy 1518.19776372 Eh
Potential Energy -2169.95912038 Eh
Kinetic Energy 1083.25544988 Eh
Virial Ratio 2.00318320
Dispersion correction -0.012397970 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.40993 -27.25850 2.15142
y -9.33707 8.43673 -0.90034
z -0.07610 0.23247 0.15638
μ [Debye] 5.94133

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.7036705 Eh
Final Single Point Energy -1086.71606847
CPCM Dielectric -0.01871076 Eh
Nuclear Repulsion 1135.85858898 Eh
Dispersion correction -0.012397970 Eh

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