GENERAL INFO

Title: C_10_P_1_10_O_P_1_10_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486798
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5FO
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 C2 1.342995
C2 C3 1.473254
C2 O9 1.182253
C3 C4 1.393784
C3 C8 1.392955
C4 H10 1.081597
C4 C5 1.383046
C5 C6 1.388446
C5 H11 1.081499
C6 C7 1.387160
C6 H12 1.082075
C7 C8 1.385005
C7 H13 1.081516
C8 H14 1.080484

Total SCF energy

Value Units
Total Energy -443.74048350 Eh
Nuclear Repulsion 405.46938919 Eh
Electronic Energy -849.20987269 Eh
One Electron Energy -1409.11313979 Eh
Two Electron Energy 559.90326709 Eh
Potential Energy -886.40800955 Eh
Kinetic Energy 442.66752605 Eh
Virial Ratio 2.00242384
MP2 Energy -444.56192929 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.90294 8.29331 -1.60963
y -1.93524 2.10859 0.17335
z -1.41752 1.20277 -0.21475
μ [Debye] 4.15105

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -443.7404835 Eh
Dispersion correction -0.00965433 Eh
Final Single Point Energy -444.57158362 Eh
Nuclear Repulsion 405.46938919 Eh
MP2 Energy -444.56192929 Eh

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