GENERAL INFO

Title: diuron_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402807
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H10Cl2N2O
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 C12 1.722742
Cl2 C14 1.722597
O3 C7 1.225029
N4 C11 1.448603
N4 C10 1.446806
N4 C7 1.354679
N5 H15 1.007335
N5 C6 1.388566
N5 C7 1.376571
C6 C8 1.397704
C6 C9 1.397316
C8 C12 1.381953
C8 H16 1.082919
C9 H17 1.075809
C9 C13 1.384139
C10 H20 1.091735
C10 H18 1.084691
C10 H19 1.091787
C11 H23 1.092891
C11 H21 1.086760
C11 H22 1.092772
C12 C14 1.389003
C13 C14 1.384334
C13 H24 1.081645

Solvation input

CPCM Dielectric -0.02381448Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1454.21753204 Eh
Nuclear Repulsion 1053.65156236 Eh
Electronic Energy -2507.86909439 Eh
One Electron Energy -4089.15304263 Eh
Two Electron Energy 1581.28394824 Eh
Potential Energy -2904.78591279 Eh
Kinetic Energy 1450.56838076 Eh
Virial Ratio 2.00251567
Dispersion correction -0.008962144 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 38.02847 -35.72953 2.29895
y -1.75696 -0.25342 -2.01038
z -0.02756 0.01909 -0.00847
μ [Debye] 7.76263

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1454.21753204 Eh
Final Single Point Energy -1454.22649418
CPCM Dielectric -0.02381448 Eh
Nuclear Repulsion 1053.65156236 Eh
Dispersion correction -0.008962144 Eh

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