GENERAL INFO

Title: Chlormephos_CONF132_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385832
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 1.781060
S2 P4 2.098779
S2 C11 1.806706
S3 P4 1.913490
P4 O6 1.599300
P4 O5 1.592142
O5 C7 1.438130
O6 C8 1.436233
C7 C9 1.510323
C7 H13 1.088566
C7 H12 1.093609
C8 H15 1.093673
C8 C10 1.510135
C8 H14 1.090283
C9 H16 1.090409
C9 H17 1.089519
C9 H18 1.088856
C10 H21 1.089415
C10 H19 1.090474
C10 H20 1.088667
C11 H22 1.087485
C11 H23 1.087014

Total SCF energy

Value Units
Total Energy -1946.31989464 Eh
Nuclear Repulsion 1165.02173862 Eh
Electronic Energy -3111.34163325 Eh
One Electron Energy -5001.90482528 Eh
Two Electron Energy 1890.56319203 Eh
Potential Energy -3888.33618039 Eh
Kinetic Energy 1942.01628575 Eh
Virial Ratio 2.00221605
Dispersion correction -0.010443291 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.11717 -14.08344 0.03373
y -2.78541 3.39668 0.61127
z -2.86091 2.17932 -0.68159
μ [Debye] 2.32870

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.31989464 Eh
Final Single Point Energy -1946.33033793
Nuclear Repulsion 1165.02173862 Eh
Dispersion correction -0.010443291 Eh

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