GENERAL INFO

Title: Chlormephos_CONF56_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385824
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H12ClO2PS2
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 1.783482
S2 P4 2.117791
S2 C11 1.795021
S3 P4 1.920090
P4 O6 1.588782
P4 O5 1.594468
O5 C7 1.435137
O6 C8 1.436193
C7 C9 1.510560
C7 H12 1.093880
C7 H13 1.090052
C8 C10 1.509994
C8 H14 1.092520
C8 H15 1.090230
C9 H18 1.089703
C9 H16 1.089098
C9 H17 1.090421
C10 H20 1.090264
C10 H21 1.089450
C10 H19 1.088648
C11 H23 1.088449
C11 H22 1.087372

Total SCF energy

Value Units
Total Energy -1946.32003532 Eh
Nuclear Repulsion 1167.45718021 Eh
Electronic Energy -3113.77721553 Eh
One Electron Energy -5006.81975528 Eh
Two Electron Energy 1893.04253975 Eh
Potential Energy -3888.33703889 Eh
Kinetic Energy 1942.01700357 Eh
Virial Ratio 2.00221575
Dispersion correction -0.010497011 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.41239 -7.65527 -0.24288
y -8.68476 8.45892 -0.22584
z -3.76413 3.26697 -0.49715
μ [Debye] 1.51904

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32003532 Eh
Final Single Point Energy -1946.33053233
Nuclear Repulsion 1167.45718021 Eh
Dispersion correction -0.010497011 Eh

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