GENERAL INFO

Title: monuron_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402753
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 1.733132
O2 C6 1.224775
N3 C6 1.353668
N3 C9 1.447135
N3 C10 1.447734
N4 C5 1.396753
N4 C6 1.382804
N4 H14 1.009678
C5 C8 1.395257
C5 C7 1.394251
C7 C11 1.385446
C7 H15 1.081309
C8 H16 1.083090
C8 C12 1.383647
C9 H18 1.089306
C9 H19 1.093261
C9 H17 1.086381
C10 H21 1.086029
C10 H20 1.091888
C10 H22 1.092093
C11 C13 1.384837
C11 H23 1.081743
C12 C13 1.385949
C12 H24 1.081650

Solvation input

CPCM Dielectric -0.02323814Eh

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 -994.60372281 Eh
Nuclear Repulsion 862.34464661 Eh
Electronic Energy -1856.94836942 Eh
One Electron Energy -3071.94162451 Eh
Two Electron Energy 1214.99325509 Eh
Potential Energy -1986.19474031 Eh
Kinetic Energy 991.59101750 Eh
Virial Ratio 2.00303825
Dispersion correction -0.009887446 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.10595 20.10415 -0.00180
y 0.65437 0.09239 0.74676
z -3.30358 2.20556 -1.09801
μ [Debye] 3.37522

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -994.60372281 Eh
Final Single Point Energy -994.61361026
CPCM Dielectric -0.02323814 Eh
Nuclear Repulsion 862.34464661 Eh
Dispersion correction -0.009887446 Eh

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