GENERAL INFO

Title: chloranocryl_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402935
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 1.717860
Cl2 C11 1.717491
O3 C8 1.209807
N4 C5 1.394360
N4 H15 1.006383
N4 C8 1.367527
C5 C6 1.392349
C5 C7 1.395728
C6 C9 1.386925
C6 H16 1.077358
C7 C10 1.379219
C7 H17 1.083541
C8 C12 1.499145
C9 C11 1.388866
C10 C11 1.386128
C10 H18 1.080903
C12 C14 1.331310
C12 C13 1.495438
C13 H20 1.089641
C13 H21 1.088171
C13 H19 1.090983
C14 H23 1.082801
C14 H22 1.081872

Total SCF energy

Value Units
Total Energy -1436.92307713 Eh
Nuclear Repulsion 1019.53276189 Eh
Electronic Energy -2456.45583902 Eh
One Electron Energy -3996.73908896 Eh
Two Electron Energy 1540.28324994 Eh
Potential Energy -2870.31860804 Eh
Kinetic Energy 1433.39553090 Eh
Virial Ratio 2.00246097
Dispersion correction -0.008678879 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -33.95032 32.51883 -1.43149
y 5.65644 -4.37279 1.28365
z 2.95229 -2.05026 0.90204
μ [Debye] 5.39832

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1436.92307713 Eh
Final Single Point Energy -1436.93175601
Nuclear Repulsion 1019.53276189 Eh
Dispersion correction -0.008678879 Eh

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