GENERAL INFO

Title: GA3P_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285984
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C3H8O6P
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C12 1.525517
C1 C3 1.518261
C1 O15 1.407822
C1 H2 1.096597
C3 O6 1.451690
C3 H4 1.090524
C3 H5 1.087536
O6 P7 1.540675
P7 O8 1.546009
P7 O9 1.538757
P7 O10 1.533860
O8 H16 0.962706
O9 H11 0.962702
O10 H18 1.001024
C12 O13 1.196843
C12 H14 1.100414
O15 H17 0.973078

Total SCF energy

Value Units
Total Energy -911.79421444 Eh
Nuclear Repulsion 725.97976040 Eh
Electronic Energy -1637.77397483 Eh
One Electron Energy -2681.44763808 Eh
Two Electron Energy 1043.67366325 Eh
Potential Energy -1820.25317091 Eh
Kinetic Energy 908.45895648 Eh
Virial Ratio 2.00367134
Dispersion correction -0.006546677 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.77435 -5.66409 -0.88974
y 1.45864 -1.08183 0.37681
z 0.53947 -0.25579 0.28368
μ [Debye] 2.55964

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -911.79421444 Eh
Final Single Point Energy -911.80413316
Nuclear Repulsion 725.9797604 Eh
Zero point vibrational energy 0.13369049 Eh
Dispersion correction -0.006546677 Eh
Total enthalpy -911.65841955 Eh
Final Gibbs free energy -911.70654618 Eh

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