GENERAL INFO

Title: terbuthylazine_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402627
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 1.736290
N2 H25 1.009140
N2 C7 1.468429
N2 C11 1.332735
N3 C12 1.329381
N3 C11 1.328287
N4 C14 1.303601
N4 C11 1.354431
N5 C12 1.332584
N5 H28 1.008494
N5 C13 1.445970
N6 C14 1.305012
N6 C12 1.350672
C7 C8 1.528166
C7 C10 1.527514
C7 C9 1.528251
C8 H18 1.091161
C8 H16 1.088804
C8 H17 1.091031
C9 H21 1.088575
C9 H19 1.091007
C9 H20 1.091276
C10 H24 1.089662
C10 H22 1.092105
C10 H23 1.092194
C13 H26 1.087823
C13 H27 1.090583
C13 C15 1.519507
C15 H29 1.090395
C15 H31 1.090867
C15 H30 1.090687

Solvation input

CPCM Dielectric -0.01919025Eh

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 -1086.70401003 Eh
Nuclear Repulsion 1145.63594083 Eh
Electronic Energy -2232.33995086 Eh
One Electron Energy -3760.20451516 Eh
Two Electron Energy 1527.86456430 Eh
Potential Energy -2169.95424391 Eh
Kinetic Energy 1083.25023388 Eh
Virial Ratio 2.00318835
Dispersion correction -0.013136530 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 34.88544 -32.70970 2.17574
y -13.41288 12.21559 -1.19729
z -0.15292 0.35450 0.20158
μ [Debye] 6.33311

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.70401003 Eh
Final Single Point Energy -1086.71714656
CPCM Dielectric -0.01919025 Eh
Nuclear Repulsion 1145.63594083 Eh
Dispersion correction -0.013136530 Eh

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