GENERAL INFO

Title: C_5_P_1_5_O_P_1_5_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487229
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8O
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
C1 H12 1.091405
C1 H10 1.091243
C1 H11 1.086883
C1 C2 1.509573
C2 C3 1.493436
C2 O9 1.207098
C3 C4 1.392792
C3 C8 1.394644
C4 H13 1.082077
C4 C5 1.386375
C5 C6 1.386164
C5 H14 1.081775
C6 H15 1.082136
C6 C7 1.388955
C7 C8 1.383146
C7 H16 1.081943
C8 H17 1.081576

Total SCF energy

Value Units
Total Energy -384.06565259 Eh
Nuclear Repulsion 403.17140275 Eh
Electronic Energy -787.23705533 Eh
One Electron Energy -1318.47777757 Eh
Two Electron Energy 531.24072224 Eh
Potential Energy -765.24720016 Eh
Kinetic Energy 381.18154757 Eh
Virial Ratio 2.00756622

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.58095 -1.12659 -0.54564
y 3.26632 -2.46927 0.79705
z 2.89714 -2.19796 0.69918
μ [Debye] 3.03088

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -384.06565259 Eh
Dispersion correction -0.00959416 Eh
Final Single Point Energy -384.05131859 Eh
Nuclear Repulsion 403.17140275 Eh

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