GENERAL INFO

Title: Dimethoate_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285379
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C5H13NO3PS2
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 N2 1.460273
C1 H15 1.088589
C1 H14 1.087435
C1 H13 1.084912
N2 C3 1.288773
N2 H16 1.023174
C3 C5 1.494545
C3 O4 1.302889
O4 H25 0.962672
C5 S6 1.812517
C5 H17 1.090232
C5 H18 1.088634
S6 P7 2.112217
P7 S8 1.925509
P7 O11 1.570317
P7 O9 1.568054
O9 C10 1.440616
C10 H20 1.089294
C10 H21 1.088162
C10 H19 1.084875
O11 C12 1.444760
C12 H24 1.089371
C12 H23 1.087827
C12 H22 1.084891

Total SCF energy

Value Units
Total Energy -1616.46772735 Eh
Nuclear Repulsion 1171.61793838 Eh
Electronic Energy -2788.08566573 Eh
One Electron Energy -4538.81492376 Eh
Two Electron Energy 1750.72925803 Eh
Potential Energy -3228.35347500 Eh
Kinetic Energy 1611.88574765 Eh
Virial Ratio 2.00284262
Dispersion correction -0.010537235 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.25710 -1.10145 2.15565
y -4.98746 5.31132 0.32386
z 0.53436 -0.64904 -0.11468
μ [Debye] 5.54838

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1616.46772735 Eh
Nuclear Repulsion 1171.61793838 Eh
Zero point vibrational energy 0.19998542 Eh
Dispersion correction -0.010537235 Eh

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