GENERAL INFO

Title: C_5_P_1_5_O_P_1_5_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487230
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8O
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
C1 H12 1.091405
C1 H10 1.091243
C1 H11 1.086883
C1 C2 1.509573
C2 C3 1.493436
C2 O9 1.207099
C3 C4 1.392792
C3 C8 1.394644
C4 H13 1.082078
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 -383.81621086 Eh
Nuclear Repulsion 403.17139098 Eh
Electronic Energy -786.98760184 Eh
One Electron Energy -1318.40254902 Eh
Two Electron Energy 531.41494718 Eh
Potential Energy -766.62080494 Eh
Kinetic Energy 382.80459408 Eh
Virial Ratio 2.00264265
MP2 Energy -384.60286072 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.58095 -1.16148 -0.58053
y 3.26632 -2.39086 0.87545
z 2.89714 -2.13136 0.76578
μ [Debye] 3.30420

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -383.81621086 Eh
Dispersion correction -0.01145284 Eh
Final Single Point Energy -384.61431356 Eh
Nuclear Repulsion 403.17139098 Eh
MP2 Energy -384.60286072 Eh

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