GENERAL INFO

Title: Naled_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381954
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C4H7Br2Cl2O4P
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
Br1 C10 1.952757
Br2 C11 1.924398
Cl3 C11 1.768783
Cl4 C11 1.758430
P5 O6 1.626139
P5 O9 1.469048
P5 O7 1.589993
P5 O8 1.581836
O6 C10 1.374394
O7 C12 1.426910
O8 C13 1.426090
C10 C11 1.538227
C10 H14 1.094971
C12 H15 1.090807
C12 H16 1.090040
C12 H17 1.086743
C13 H19 1.090416
C13 H20 1.086503
C13 H18 1.090630

Total SCF energy

Value Units
Total Energy -6867.90684834 Eh
Nuclear Repulsion 2291.98731666 Eh
Electronic Energy -9159.89416500 Eh
One Electron Energy -14106.15882998 Eh
Two Electron Energy 4946.26466498 Eh
Potential Energy -13724.62499012 Eh
Kinetic Energy 6856.71814179 Eh
Virial Ratio 2.00163179
Dispersion correction -0.009895294 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -48.07985 47.02780 -1.05205
y -14.28775 14.48307 0.19532
z 1.77704 -2.11316 -0.33612
μ [Debye] 2.85083

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -6867.90684834 Eh
Final Single Point Energy -6867.91674363
Nuclear Repulsion 2291.98731666 Eh
Dispersion correction -0.009895294 Eh

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