GENERAL INFO

Title: chlozolinate_CONF26_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397508
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H11Cl2NO5
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 C18 1.725475
Cl2 C19 1.725921
O3 C9 1.423098
O3 C13 1.330585
O4 C12 1.304506
O4 C17 1.446647
O5 C10 1.197958
O6 C12 1.202118
O7 C13 1.191761
N8 C10 1.370365
N8 C13 1.387573
N8 C14 1.414009
C9 C10 1.524707
C9 C11 1.511513
C9 C12 1.536120
C11 H22 1.087977
C11 H24 1.089867
C11 H23 1.089066
C14 C15 1.385708
C14 C16 1.385508
C15 C19 1.384468
C15 H25 1.081365
C16 C18 1.384137
C16 H26 1.081435
C17 H27 1.091360
C17 C21 1.505072
C17 H28 1.090703
C18 C20 1.385342
C19 C20 1.385801
C20 H29 1.081396
C21 H32 1.090197
C21 H31 1.090116
C21 H30 1.090137

Solvation input

CPCM Dielectric -0.03089323Eh

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 -1853.47402459 Eh
Nuclear Repulsion 1941.18141319 Eh
Electronic Energy -3794.65543778 Eh
One Electron Energy -6402.84903130 Eh
Two Electron Energy 2608.19359352 Eh
Potential Energy -3701.92138282 Eh
Kinetic Energy 1848.44735823 Eh
Virial Ratio 2.00271940
Dispersion correction -0.015935887 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -40.65322 38.72217 -1.93105
y -0.77568 1.49721 0.72153
z -9.46662 8.14224 -1.32438
μ [Debye] 6.22795

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1853.47402459 Eh
Final Single Point Energy -1853.48996048
CPCM Dielectric -0.03089323 Eh
Nuclear Repulsion 1941.18141319 Eh
Dispersion correction -0.015935887 Eh

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