GENERAL INFO

Title: Methomyl_Z_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382143
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 1.759461
S1 C10 1.807332
O2 N5 1.373786
O2 C9 1.367231
O3 C9 1.195093
N4 C8 1.438328
N4 H14 1.004812
N4 C9 1.351697
N5 C6 1.269950
C6 C7 1.491717
C7 H13 1.087540
C7 H11 1.090146
C7 H12 1.090139
C8 H16 1.091097
C8 H17 1.091086
C8 H15 1.086039
C10 H20 1.087510
C10 H19 1.087503
C10 H18 1.088488

Total SCF energy

Value Units
Total Energy -854.72680629 Eh
Nuclear Repulsion 625.43494208 Eh
Electronic Energy -1480.16174837 Eh
One Electron Energy -2413.19194319 Eh
Two Electron Energy 933.03019481 Eh
Potential Energy -1706.94751769 Eh
Kinetic Energy 852.22071140 Eh
Virial Ratio 2.00294066
Dispersion correction -0.005401312 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.22730 -3.08151 1.14579
y -1.42232 0.07174 -1.35058
z 0.01419 -0.02322 -0.00903
μ [Debye] 4.50192

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -854.72680629 Eh
Final Single Point Energy -854.73220761
Nuclear Repulsion 625.43494208 Eh
Dispersion correction -0.005401312 Eh

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