GENERAL INFO

Title: terbuthylazine_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402628
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 1.734313
N2 H25 1.009201
N2 C7 1.468187
N2 C11 1.332900
N3 C12 1.328953
N3 C11 1.328152
N4 C14 1.303980
N4 C11 1.353997
N5 C12 1.333038
N5 C13 1.446148
N5 H28 1.008458
N6 C14 1.305555
N6 C12 1.350323
C7 C8 1.526751
C7 C9 1.528346
C7 C10 1.528341
C8 H17 1.089779
C8 H18 1.092360
C8 H16 1.092332
C9 H19 1.091198
C9 H20 1.088528
C9 H21 1.091138
C10 H24 1.091241
C10 H22 1.091152
C10 H23 1.088561
C13 H27 1.090349
C13 H26 1.087709
C13 C15 1.518958
C15 H29 1.090233
C15 H31 1.090502
C15 H30 1.090883

Solvation input

CPCM Dielectric -0.01912781Eh

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 -1086.70394264 Eh
Nuclear Repulsion 1147.20009583 Eh
Electronic Energy -2233.90403847 Eh
One Electron Energy -3763.33333280 Eh
Two Electron Energy 1529.42929433 Eh
Potential Energy -2169.96018445 Eh
Kinetic Energy 1083.25624182 Eh
Virial Ratio 2.00318272
Dispersion correction -0.013234325 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 35.02174 -32.85308 2.16867
y -13.23033 12.02386 -1.20647
z -1.05059 1.14391 0.09332
μ [Debye] 6.31236

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.70394264 Eh
Final Single Point Energy -1086.71717696
CPCM Dielectric -0.01912781 Eh
Nuclear Repulsion 1147.20009583 Eh
Dispersion correction -0.013234325 Eh

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