GENERAL INFO

Title: chloranocryl_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402937
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H9Cl2NO
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 C9 1.718083
Cl2 C11 1.717313
O3 C8 1.210491
N4 C5 1.394569
N4 C8 1.368830
N4 H15 1.005601
C5 C6 1.394115
C5 C7 1.395211
C6 H16 1.083232
C6 C9 1.382738
C7 C10 1.383342
C7 H17 1.076325
C8 C12 1.501980
C9 C11 1.389202
C10 C11 1.385253
C10 H18 1.081154
C12 C14 1.330080
C12 C13 1.501774
C13 H19 1.093157
C13 H20 1.088145
C13 H21 1.093186
C14 H22 1.081593
C14 H23 1.080370

Total SCF energy

Value Units
Total Energy -1436.92257746 Eh
Nuclear Repulsion 1015.56863101 Eh
Electronic Energy -2452.49120847 Eh
One Electron Energy -3988.73531335 Eh
Two Electron Energy 1536.24410488 Eh
Potential Energy -2870.31319799 Eh
Kinetic Energy 1433.39062053 Eh
Virial Ratio 2.00246406
Dispersion correction -0.008564127 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -33.24836 32.00027 -1.24809
y -2.38208 1.29246 -1.08962
z -0.27612 0.45851 0.18239
μ [Debye] 4.23670

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1436.92257746 Eh
Final Single Point Energy -1436.93114159
Nuclear Repulsion 1015.56863101 Eh
Dispersion correction -0.008564127 Eh

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