GENERAL INFO

Title: tridiphane_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365668
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H7Cl5O
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 C11 1.779523
Cl2 C11 1.769236
Cl3 C11 1.765974
Cl4 C14 1.725050
Cl5 C15 1.725806
O6 C8 1.409365
O6 C7 1.405224
C7 C8 1.467133
C7 C9 1.516322
C7 C10 1.494820
C8 H18 1.086686
C8 H17 1.087960
C9 C11 1.524233
C9 H19 1.091779
C9 H20 1.092135
C10 C13 1.385885
C10 C12 1.388828
C12 C15 1.382510
C12 H21 1.082214
C13 H22 1.080506
C13 C14 1.385927
C14 C16 1.384247
C15 C16 1.386348
C16 H23 1.080376

Total SCF energy

Value Units
Total Energy -2761.55278966 Eh
Nuclear Repulsion 1756.93396356 Eh
Electronic Energy -4518.48675322 Eh
One Electron Energy -7301.06118282 Eh
Two Electron Energy 2782.57442960 Eh
Potential Energy -5517.93707688 Eh
Kinetic Energy 2756.38428722 Eh
Virial Ratio 2.00187510
Dispersion correction -0.014017975 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.50520 0.81666 0.31146
y 0.69967 -0.15677 0.54291
z 15.32128 -14.30893 1.01235
μ [Debye] 3.02529

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2761.55278966 Eh
Final Single Point Energy -2761.56680764
Nuclear Repulsion 1756.93396356 Eh
Dispersion correction -0.014017975 Eh

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