GENERAL INFO

Title: chlorpropham_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370107
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H12ClNO2
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 1.728940
O2 C9 1.335862
O2 C5 1.438284
O3 C9 1.203301
N4 C8 1.393600
N4 H21 1.006758
N4 C9 1.365879
C5 H15 1.092523
C5 C7 1.516968
C5 C6 1.514853
C6 H16 1.090629
C6 H18 1.089786
C6 H17 1.089864
C7 H19 1.090853
C7 H26 1.090383
C7 H20 1.088995
C8 C10 1.393942
C8 C11 1.395986
C10 H22 1.077563
C10 C12 1.385390
C11 C13 1.381666
C11 H23 1.083594
C12 C14 1.384037
C13 C14 1.385505
C13 H24 1.081682
C14 H25 1.080250

Total SCF energy

Value Units
Total Energy -1053.80017889 Eh
Nuclear Repulsion 948.32944027 Eh
Electronic Energy -2002.12961916 Eh
One Electron Energy -3324.58915149 Eh
Two Electron Energy 1322.45953233 Eh
Potential Energy -2104.39982296 Eh
Kinetic Energy 1050.59964407 Eh
Virial Ratio 2.00304639
Dispersion correction -0.009321777 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.23241 -27.11604 1.11637
y 5.94685 -4.69075 1.25610
z 1.18130 -1.13559 0.04571
μ [Debye] 4.27307

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1053.80017889 Eh
Final Single Point Energy -1053.80950066
Nuclear Repulsion 948.32944027 Eh
Dispersion correction -0.009321777 Eh

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