GENERAL INFO

Title: Dicrotophos_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285384
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 1.648717
P1 O2 1.554765
P1 O3 1.554576
P1 O4 1.452819
O2 C16 1.440299
O3 C12 1.437965
O5 C6 1.341431
C6 C20 1.490487
C6 C7 1.347461
C7 C8 1.445131
C7 H11 1.085324
C8 O9 1.316320
C8 N10 1.303577
O9 H32 0.962711
N10 C28 1.466500
N10 C24 1.460321
C12 H14 1.089615
C12 H13 1.087321
C12 H15 1.085110
C16 H18 1.088938
C16 H17 1.088036
C16 H19 1.084951
C20 H22 1.091389
C20 H21 1.089364
C20 H23 1.086013
C24 H27 1.089150
C24 H26 1.088839
C24 H25 1.084564
C28 H29 1.089730
C28 H31 1.086943
C28 H30 1.084509

Total SCF energy

Value Units
Total Energy -1087.28376065 Eh
Nuclear Repulsion 1260.50546521 Eh
Electronic Energy -2347.78922585 Eh
One Electron Energy -3977.70900626 Eh
Two Electron Energy 1629.91978041 Eh
Potential Energy -2170.07912829 Eh
Kinetic Energy 1082.79536764 Eh
Virial Ratio 2.00414519
Dispersion correction -0.013391168 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -12.36703 9.57713 -2.78990
y -6.27987 5.83472 -0.44515
z -7.82687 6.39563 -1.43124
μ [Debye] 8.04997

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1087.28376065 Eh
Nuclear Repulsion 1260.50546521 Eh
Zero point vibrational energy 0.26666532 Eh
Dispersion correction -0.013391168 Eh

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