GENERAL INFO

Title: Dicrotophos
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286019
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 1.619427
P1 O2 1.553148
P1 O3 1.552996
P1 O4 1.474776
O2 C16 1.438458
O3 C12 1.443509
O5 C6 1.374097
C6 C20 1.484168
C6 C7 1.332914
C7 C8 1.464313
C7 H11 1.082897
C8 O9 1.302320
C8 N10 1.296606
O9 H32 0.994140
N10 C28 1.463545
N10 C24 1.460227
C12 H13 1.088753
C12 H14 1.088170
C12 H15 1.084742
C16 H18 1.089447
C16 H17 1.088471
C16 H19 1.084893
C20 H21 1.091141
C20 H22 1.091083
C20 H23 1.087836
C24 H27 1.089251
C24 H26 1.088942
C24 H25 1.085473
C28 H29 1.089441
C28 H31 1.087955
C28 H30 1.083973

Total SCF energy

Value Units
Total Energy -1087.28264908 Eh
Nuclear Repulsion 1287.00210178 Eh
Electronic Energy -2374.28475086 Eh
One Electron Energy -4030.45265636 Eh
Two Electron Energy 1656.16790550 Eh
Potential Energy -2170.07688366 Eh
Kinetic Energy 1082.79423458 Eh
Virial Ratio 2.00414521
Dispersion correction -0.014027996 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 12.47752 -10.02631 2.45121
y -1.09599 1.19572 0.09973
z 0.09762 -0.25311 -0.15549
μ [Debye] 6.24815

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1087.28264908 Eh
Final Single Point Energy -1087.30079684
Nuclear Repulsion 1287.00210178 Eh
Zero point vibrational energy 0.26645437 Eh
Dispersion correction -0.014027996 Eh
Total enthalpy -1087.01468716 Eh
Final Gibbs free energy -1087.07934826 Eh

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