GENERAL INFO

Title: Dicrotophos_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285383
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C8H17NO5P
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
P1 O5 1.644693
P1 O3 1.556554
P1 O2 1.555991
P1 O4 1.455073
O2 C16 1.438527
O3 C12 1.439123
O5 C6 1.352192
C6 C20 1.485122
C6 C7 1.342214
C7 C8 1.441479
C7 H11 1.082316
C8 O9 1.312363
C8 N10 1.308636
O9 H32 0.962941
N10 C24 1.468239
N10 C28 1.463406
C12 H14 1.089861
C12 H13 1.087267
C12 H15 1.085132
C16 H18 1.089282
C16 H17 1.088296
C16 H19 1.084975
C20 H22 1.092074
C20 H21 1.090422
C20 H23 1.086752
C24 H27 1.089143
C24 H26 1.088687
C24 H25 1.087001
C28 H29 1.091749
C28 H30 1.089506
C28 H31 1.086255

Total SCF energy

Value Units
Total Energy -1087.27568670 Eh
Nuclear Repulsion 1282.36904118 Eh
Electronic Energy -2369.64472788 Eh
One Electron Energy -4021.44882005 Eh
Two Electron Energy 1651.80409217 Eh
Potential Energy -2170.06966044 Eh
Kinetic Energy 1082.79397375 Eh
Virial Ratio 2.00413903
Dispersion correction -0.014541447 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -10.62192 7.24455 -3.37737
y -6.41434 6.13702 -0.27733
z -3.03173 2.21464 -0.81709
μ [Debye] 8.86032

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1087.2756867 Eh
Nuclear Repulsion 1282.36904118 Eh
Zero point vibrational energy 0.26648055 Eh
Dispersion correction -0.014541447 Eh

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