GENERAL INFO

Title: DICROTOPHOS_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286020
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C8H17NO5P
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
P1 O5 1.629697
P1 O2 1.571558
P1 O3 1.565286
P1 O4 1.447284
O2 C16 1.442254
O3 C12 1.444026
O5 C6 1.335004
C6 C20 1.489236
C6 C7 1.351413
C7 C8 1.441661
C7 H11 1.083674
C8 O9 1.317355
C8 N10 1.304958
O9 H32 0.962364
N10 C28 1.466428
N10 C24 1.460043
C12 H14 1.088849
C12 H13 1.088039
C12 H15 1.085018
C16 H18 1.089104
C16 H17 1.087340
C16 H19 1.085482
C20 H22 1.090727
C20 H21 1.089020
C20 H23 1.085594
C24 H27 1.089127
C24 H26 1.088883
C24 H25 1.084624
C28 H29 1.089761
C28 H31 1.087062
C28 H30 1.084393

Total SCF energy

Value Units
Total Energy -1087.27761315 Eh
Nuclear Repulsion 1251.41582609 Eh
Electronic Energy -2338.69343924 Eh
One Electron Energy -3959.48755170 Eh
Two Electron Energy 1620.79411246 Eh
Potential Energy -2170.07222320 Eh
Kinetic Energy 1082.79461005 Eh
Virial Ratio 2.00414022
Dispersion correction -0.013497153 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 11.51375 -7.89137 3.62238
y -7.50032 6.95353 -0.54679
z 8.43151 -7.11248 1.31903
μ [Debye] 9.89686

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1087.27761315 Eh
Final Single Point Energy -1087.29530187
Nuclear Repulsion 1251.41582609 Eh
Zero point vibrational energy 0.26650909 Eh
Dispersion correction -0.013497153 Eh
Total enthalpy -1087.00896932 Eh
Final Gibbs free energy -1087.07420156 Eh

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