GENERAL INFO

Title: dichlorvos_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389860
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C4H7Cl2O4P
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C11 1.711818
Cl2 C11 1.711376
P3 O5 1.580663
P3 O6 1.635705
P3 O7 1.463149
P3 O4 1.588441
O4 C8 1.425649
O5 C9 1.425307
O6 C10 1.355334
C8 H13 1.090054
C8 H14 1.086845
C8 H12 1.090701
C9 H16 1.086724
C9 H15 1.089953
C9 H17 1.090766
C10 H18 1.083874
C10 C11 1.326761

Total SCF energy

Value Units
Total Energy -1719.45723068 Eh
Nuclear Repulsion 992.53736369 Eh
Electronic Energy -2711.99459437 Eh
One Electron Energy -4344.24962852 Eh
Two Electron Energy 1632.25503415 Eh
Potential Energy -3434.95823570 Eh
Kinetic Energy 1715.50100502 Eh
Virial Ratio 2.00230616
Dispersion correction -0.006861675 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.74930 -18.15198 0.59732
y -1.99681 1.92702 -0.06979
z -0.72296 -0.38788 -1.11084
μ [Debye] 3.21074

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1719.45723068 Eh
Final Single Point Energy -1719.46409236
Nuclear Repulsion 992.53736369 Eh
Dispersion correction -0.006861675 Eh

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