GENERAL INFO

Title: Methomyl_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382154
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 1.746977
S1 C10 1.802198
O2 C9 1.365725
O2 N5 1.379920
O3 C9 1.195766
N4 H14 1.004624
N4 C9 1.352969
N4 C8 1.438140
N5 C6 1.269564
C6 C7 1.497801
C7 H11 1.089858
C7 H13 1.089899
C7 H12 1.088079
C8 H16 1.091237
C8 H15 1.085946
C8 H17 1.091233
C10 H18 1.088002
C10 H19 1.087040
C10 H20 1.087020

Total SCF energy

Value Units
Total Energy -854.72892252 Eh
Nuclear Repulsion 622.38705516 Eh
Electronic Energy -1477.11597768 Eh
One Electron Energy -2407.23691495 Eh
Two Electron Energy 930.12093727 Eh
Potential Energy -1706.93876139 Eh
Kinetic Energy 852.20983887 Eh
Virial Ratio 2.00295594
Dispersion correction -0.005482424 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.06732 4.74444 -0.32287
y 2.02186 -0.75690 1.26496
z -0.03297 0.01742 -0.01554
μ [Debye] 3.31859

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -854.72892252 Eh
Final Single Point Energy -854.73440494
Nuclear Repulsion 622.38705516 Eh
Dispersion correction -0.005482424 Eh

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