GENERAL INFO

Title: Dimethoate_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285377
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C5H13NO3PS2
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
C1 N2 1.462830
C1 H14 1.088049
C1 H15 1.087561
C1 H13 1.085035
N2 C3 1.299250
N2 H16 1.006742
C3 C5 1.497156
C3 O4 1.283479
O4 H25 0.999764
C5 S6 1.820354
C5 H17 1.091870
C5 H18 1.088172
S6 P7 2.094057
P7 S8 1.883444
P7 O11 1.617468
P7 O9 1.583340
O9 C10 1.442424
C10 H20 1.089646
C10 H21 1.087738
C10 H19 1.085178
O11 C12 1.451755
C12 H23 1.087662
C12 H24 1.087507
C12 H22 1.085492

Total SCF energy

Value Units
Total Energy -1616.46921712 Eh
Nuclear Repulsion 1156.43470246 Eh
Electronic Energy -2772.90391958 Eh
One Electron Energy -4508.46133973 Eh
Two Electron Energy 1735.55742015 Eh
Potential Energy -3228.34644483 Eh
Kinetic Energy 1611.87722771 Eh
Virial Ratio 2.00284885
Dispersion correction -0.010323841 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 11.73871 -8.12802 3.61069
y 1.75856 -2.22830 -0.46974
z 8.96780 -7.43825 1.52955
μ [Debye] 10.03842

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1616.46921712 Eh
Final Single Point Energy -1616.48414519
Nuclear Repulsion 1156.43470246 Eh
Zero point vibrational energy 0.19997638 Eh
Dispersion correction -0.010323841 Eh
Total enthalpy -1616.26736021 Eh
Final Gibbs free energy -1616.32652878 Eh

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