GENERAL INFO

Title: dimethachlone_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397486
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H7Cl2NO2
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 1.727049
Cl2 C14 1.727051
O3 C8 1.203545
O4 C9 1.203547
N5 C10 1.413383
N5 C9 1.387774
N5 C8 1.387772
C6 C8 1.503127
C6 H17 1.090595
C6 H16 1.090470
C6 C7 1.521850
C7 C9 1.503131
C7 H19 1.090587
C7 H18 1.090477
C10 C12 1.386537
C10 C11 1.386538
C11 C14 1.384382
C11 H20 1.081541
C12 H21 1.081536
C12 C13 1.384381
C13 C15 1.385401
C14 C15 1.385398
C15 H22 1.081284

Solvation input

CPCM Dielectric -0.02808409Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
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 -1511.01567985 Eh
Nuclear Repulsion 1148.71134724 Eh
Electronic Energy -2659.72702708 Eh
One Electron Energy -4356.17019463 Eh
Two Electron Energy 1696.44316755 Eh
Potential Energy -3018.28931426 Eh
Kinetic Energy 1507.27363442 Eh
Virial Ratio 2.00248266
Dispersion correction -0.010113622 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.75896 18.89438 -1.86458
y -0.00248 0.00180 -0.00067
z 0.00132 -0.00070 0.00062
μ [Debye] 4.73939

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1511.01567985 Eh
Final Single Point Energy -1511.02579347
CPCM Dielectric -0.02808409 Eh
Nuclear Repulsion 1148.71134724 Eh
Dispersion correction -0.010113622 Eh

Report data Creative Commons License
This HTML file Creative Commons License