GENERAL INFO

Title: C_6_P_1_6_O_P_1_6_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487241
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C13H10O
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C2 1.209759
C2 C9 1.491531
C2 C3 1.491417
C3 C4 1.393179
C3 C8 1.394038
C4 C5 1.386634
C4 H15 1.082274
C5 C6 1.386307
C5 H16 1.081828
C6 H17 1.082148
C6 C7 1.388856
C7 H18 1.081891
C7 C8 1.383555
C8 H19 1.081816
C9 C10 1.393855
C9 C14 1.393206
C10 C11 1.383552
C10 H20 1.081865
C11 H21 1.081895
C11 C12 1.388637
C12 C13 1.386518
C12 H22 1.082160
C13 H23 1.081844
C13 C14 1.386470
C14 H24 1.082265

Total SCF energy

Value Units
Total Energy -575.37860108 Eh
Nuclear Repulsion 779.30282092 Eh
Electronic Energy -1354.68142201 Eh
One Electron Energy -2324.52321282 Eh
Two Electron Energy 969.84179082 Eh
Potential Energy -1146.39787569 Eh
Kinetic Energy 571.01927460 Eh
Virial Ratio 2.00763429

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.67085 0.50945 -0.16140
y -4.60409 3.47650 -1.12759
z 1.74204 -1.31410 0.42794
μ [Debye] 3.09290

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -575.37860108 Eh
Dispersion correction -0.01644912 Eh
Final Single Point Energy -575.360969 Eh
Nuclear Repulsion 779.30282092 Eh

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