GENERAL INFO

Title: monuron_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402754
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H11ClN2O
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 1.734266
O2 C6 1.225760
N3 C10 1.448203
N3 C9 1.446580
N3 C6 1.355934
N4 C5 1.391847
N4 H14 1.007197
N4 C6 1.374184
C5 C8 1.399206
C5 C7 1.396994
C7 C11 1.387248
C7 H15 1.076500
C8 H16 1.083833
C8 C12 1.382059
C9 H18 1.084656
C9 H19 1.091796
C9 H17 1.091822
C10 H20 1.092827
C10 H22 1.093010
C10 H21 1.086882
C11 C13 1.383055
C11 H23 1.081830
C12 C13 1.385574
C12 H24 1.081554

Solvation input

CPCM Dielectric -0.02470166Eh

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 -994.60879942 Eh
Nuclear Repulsion 841.29005666 Eh
Electronic Energy -1835.89885608 Eh
One Electron Energy -3030.43090950 Eh
Two Electron Energy 1194.53205342 Eh
Potential Energy -1986.19984920 Eh
Kinetic Energy 991.59104979 Eh
Virial Ratio 2.00304334
Dispersion correction -0.008341633 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -27.88751 25.75056 -2.13695
y 4.84926 -2.49350 2.35576
z -0.00642 0.00642 0.00000
μ [Debye] 8.08443

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -994.60879942 Eh
Final Single Point Energy -994.61714105
CPCM Dielectric -0.02470166 Eh
Nuclear Repulsion 841.29005666 Eh
Dispersion correction -0.008341633 Eh

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