GENERAL INFO

Title: /low-field_CCS Dichlorvos_C9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495155
Program: Orca 6.0.1 - RELEASE
Author: Haack, Alexander: Ieritano, Christian
Formula: C4H8Cl2O4P
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
Cl1 C11 1.697753
Cl2 C11 1.711004
P3 O7 1.544226
P3 O6 1.548143
P3 O5 1.529528
P3 O4 1.529755
O4 C8 1.458857
O5 C9 1.458656
O6 C10 1.400357
O7 H19 0.963588
C8 H12 1.087496
C8 H13 1.083747
C8 H14 1.086434
C9 H16 1.083765
C9 H15 1.087561
C9 H17 1.086505
C10 H18 1.078718
C10 C11 1.324885

Total SCF energy

Value Units
Total Energy -1719.79076978955845 Eh
Nuclear Repulsion 1050.37432923795723 Eh
Electronic Energy -2770.16509548659315 Eh
One Electron Energy -4440.90443588450398 Eh
Two Electron Energy 1670.73934039791084 Eh
Potential Energy -3435.66563371735992 Eh
Kinetic Energy 1715.87486392780147 Eh
Virial Ratio 2.00228216284537

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 20.716535074 -18.160087712 2.556447362
y -11.182823987 10.122585482 -1.060238505
z -4.629619315 4.028807965 -0.600811350
μ [Debye] 7.198497177

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1719.79076979 Eh
Dispersion correction -0.00733363 Eh
Final Single Point Energy -1719.80937312 Eh
Nuclear Repulsion 1050.37432924 Eh
Zero point vibrational energy 0.13333183 Eh
Total enthalpy -1719.66088872 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02097965 Eh
Rotational entropy 0.01513275 Eh
Translational entropy 0.02000063 Eh
Final entropy 0.05611303 Eh
Final Gibbs free energy -1719.71700175 Eh

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