GENERAL INFO

Title: Dicrotophos_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285382
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 1.630449
P1 O2 1.573996
P1 O3 1.564989
P1 O4 1.446372
O2 C16 1.443362
O3 C12 1.443764
O5 C6 1.334114
C6 C20 1.489537
C6 C7 1.349591
C7 C8 1.443440
C7 H11 1.082562
C8 O9 1.317695
C8 N10 1.303592
O9 H32 0.962137
N10 C28 1.466486
N10 C24 1.460863
C12 H14 1.088975
C12 H13 1.087953
C12 H15 1.085069
C16 H18 1.088983
C16 H17 1.087382
C16 H19 1.085487
C20 H22 1.091305
C20 H21 1.089583
C20 H23 1.085985
C24 H27 1.089073
C24 H26 1.088749
C24 H25 1.084807
C28 H29 1.089692
C28 H31 1.087081
C28 H30 1.084343

Total SCF energy

Value Units
Total Energy -1087.27893340 Eh
Nuclear Repulsion 1269.55909200 Eh
Electronic Energy -2356.83802540 Eh
One Electron Energy -3995.55592153 Eh
Two Electron Energy 1638.71789614 Eh
Potential Energy -2170.07634604 Eh
Kinetic Energy 1082.79741264 Eh
Virial Ratio 2.00413884
Dispersion correction -0.013651948 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -14.42436 10.69973 -3.72463
y 0.91505 -1.58137 -0.66631
z -1.51437 0.70233 -0.81203
μ [Debye] 9.83655

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1087.2789334 Eh
Nuclear Repulsion 1269.559092 Eh
Zero point vibrational energy 0.2666436 Eh
Dispersion correction -0.013651948 Eh

Report data Creative Commons License
This HTML file Creative Commons License