GENERAL INFO

Title: C_31_P_1_31_O_P_1_31_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487074
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H6F2N2O
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
F1 N2 1.350317
N2 F3 1.384664
N2 C4 1.471983
C4 N5 1.360302
C4 O11 1.194081
N5 C6 1.407117
N5 C10 1.406593
C6 H12 1.077594
C6 C7 1.326190
C7 H13 1.081429
C7 C8 1.494644
C8 H14 1.095504
C8 H15 1.096772
C8 C9 1.495162
C9 C10 1.326088
C9 H16 1.081423
C10 H17 1.078301

Total SCF energy

Value Units
Total Energy -615.06317478 Eh
Nuclear Repulsion 628.56427835 Eh
Electronic Energy -1243.62745313 Eh
One Electron Energy -2090.70075252 Eh
Two Electron Energy 847.07329939 Eh
Potential Energy -1228.75173767 Eh
Kinetic Energy 613.68856289 Eh
Virial Ratio 2.00223992
MP2 Energy -616.1595587 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.92135 16.30601 -1.61535
y 0.80924 -1.32056 -0.51131
z -3.52625 3.26914 -0.25711
μ [Debye] 4.35598

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -615.06317478 Eh
Dispersion correction -0.01098834 Eh
Final Single Point Energy -616.17054703 Eh
Nuclear Repulsion 628.56427835 Eh
MP2 Energy -616.1595587 Eh

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