GENERAL INFO

Title: C_6_P_1_6_O_P_1_6_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487242
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C13H10O
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
O1 C2 1.209759
C2 C9 1.491532
C2 C3 1.491416
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 1.388857
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 1.081894
C11 C12 1.388638
C12 C13 1.386518
C12 H22 1.082160
C13 H23 1.081844
C13 C14 1.386469
C14 H24 1.082264

Total SCF energy

Value Units
Total Energy -574.99705742 Eh
Nuclear Repulsion 779.30263702 Eh
Electronic Energy -1354.29969445 Eh
One Electron Energy -2324.40090313 Eh
Two Electron Energy 970.10120869 Eh
Potential Energy -1148.48846842 Eh
Kinetic Energy 573.49141100 Eh
Virial Ratio 2.00262540
MP2 Energy -576.18224744 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.67085 0.50020 -0.17065
y -4.60409 3.41190 -1.19219
z 1.74204 -1.28924 0.45281
μ [Debye] 3.27040

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -574.99705742 Eh
Dispersion correction -0.01989229 Eh
Final Single Point Energy -576.20213973 Eh
Nuclear Repulsion 779.30263702 Eh
MP2 Energy -576.18224744 Eh

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