GENERAL INFO

Title: Mevinphos_0e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285247
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C7H14O6P
Calculation type: Geometry optimization Minimum
Method: ( 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 O2 1.436564
C1 H16 1.088085
C1 H17 1.087996
C1 H15 1.084625
O2 C3 1.328871
C3 C5 1.489882
C3 O4 1.200546
C5 C6 1.328246
C5 H18 1.083257
C6 C7 1.478307
C6 O8 1.420333
C7 H20 1.091501
C7 H21 1.091267
C7 H19 1.084891
O8 P9 1.552616
P9 O10 1.544737
P9 O13 1.530363
P9 O11 1.524480
O10 H28 0.963041
O11 C12 1.456501
C12 H23 1.087102
C12 H24 1.086933
C12 H22 1.083721
O13 C14 1.457155
C14 H26 1.087996
C14 H27 1.086647
C14 H25 1.083744

Total SCF energy

Value Units
Total Energy -1067.82161379 Eh
Nuclear Repulsion 1135.16367493 Eh
Electronic Energy -2202.98528871 Eh
One Electron Energy -3703.08568712 Eh
Two Electron Energy 1500.10039841 Eh
Potential Energy -2131.38999092 Eh
Kinetic Energy 1063.56837713 Eh
Virial Ratio 2.00399903
Dispersion correction -0.010981360 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.45482 -4.51392 -2.05910
y 1.95338 -2.40670 -0.45332
z -3.35505 3.24262 -0.11243
μ [Debye] 5.36677

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.82161379 Eh
Nuclear Repulsion 1135.16367493 Eh
Zero point vibrational energy 0.22312962 Eh
Dispersion correction -0.010981360 Eh

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