GENERAL INFO

Title: simazine_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402657
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H12ClN5
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 C13 1.736223
N2 H18 1.009090
N2 C9 1.332135
N2 C7 1.446697
N3 C10 1.330569
N3 H19 1.008380
N3 C8 1.448143
N4 C10 1.326217
N4 C9 1.334427
N5 C13 1.302351
N5 C10 1.353837
N6 C9 1.346509
N6 C13 1.307493
C7 H15 1.087154
C7 C11 1.518843
C7 H14 1.091738
C8 H17 1.092450
C8 H16 1.092869
C8 C12 1.515030
C11 H22 1.090807
C11 H21 1.091296
C11 H20 1.090439
C12 H23 1.090949
C12 H25 1.089350
C12 H24 1.091000

Solvation input

CPCM Dielectric -0.01954671Eh

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 -1008.06802147 Eh
Nuclear Repulsion 888.49298002 Eh
Electronic Energy -1896.56100149 Eh
One Electron Energy -3142.39887978 Eh
Two Electron Energy 1245.83787828 Eh
Potential Energy -2013.11194082 Eh
Kinetic Energy 1005.04391934 Eh
Virial Ratio 2.00300893
Dispersion correction -0.007927145 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.76024 21.49546 -2.26478
y -1.44430 1.14358 -0.30073
z -0.23297 0.42443 0.19146
μ [Debye] 5.82751

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1008.06802147 Eh
Final Single Point Energy -1008.07594862
CPCM Dielectric -0.01954671 Eh
Nuclear Repulsion 888.49298002 Eh
Dispersion correction -0.007927145 Eh

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