GENERAL INFO

Title: Methomyl_Z_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382145
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H10N2O2S
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
S1 C6 1.750126
S1 C10 1.811728
O2 C9 1.368892
O2 N5 1.372519
O3 C9 1.200067
N4 C8 1.438712
N4 C9 1.343407
N4 H14 1.005909
N5 C6 1.269670
C6 C7 1.500206
C7 H12 1.087052
C7 H13 1.089977
C7 H11 1.089963
C8 H15 1.090995
C8 H16 1.090943
C8 H17 1.085781
C10 H20 1.084282
C10 H18 1.089436
C10 H19 1.084276

Total SCF energy

Value Units
Total Energy -854.72793848 Eh
Nuclear Repulsion 632.82617754 Eh
Electronic Energy -1487.55411602 Eh
One Electron Energy -2427.74750187 Eh
Two Electron Energy 940.19338585 Eh
Potential Energy -1706.94221894 Eh
Kinetic Energy 852.21428046 Eh
Virial Ratio 2.00294956
Dispersion correction -0.005895121 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.83254 3.30794 0.47540
y 4.33143 -3.13685 1.19459
z -0.01318 0.00997 -0.00321
μ [Debye] 3.26802

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -854.72793848 Eh
Final Single Point Energy -854.7338336
Nuclear Repulsion 632.82617754 Eh
Dispersion correction -0.005895121 Eh

Report data Creative Commons License
This HTML file Creative Commons License