GENERAL INFO

Title: Methomyl_Z_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382140
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 1.746103
S1 C10 1.804370
O2 N5 1.389303
O2 C9 1.361902
O3 C9 1.216627
N4 C8 1.443541
N4 H14 1.008740
N4 C9 1.327750
N5 C6 1.276396
C6 C7 1.487742
C7 H11 1.089797
C7 H13 1.089795
C7 H12 1.087882
C8 H17 1.089081
C8 H16 1.089074
C8 H15 1.085050
C10 H20 1.087211
C10 H18 1.088790
C10 H19 1.087220

Solvation input

CPCM Dielectric -0.03508000Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -854.74628203 Eh
Nuclear Repulsion 627.49132531 Eh
Electronic Energy -1482.23760734 Eh
One Electron Energy -2417.61483395 Eh
Two Electron Energy 935.37722661 Eh
Potential Energy -1706.93179838 Eh
Kinetic Energy 852.18551635 Eh
Virial Ratio 2.00300494
Dispersion correction -0.005521204 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.39714 -2.07469 2.32244
y 9.06547 -6.30718 2.75829
z 0.02584 -0.01827 0.00757
μ [Debye] 9.16528

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -854.74628203 Eh
Final Single Point Energy -854.75180324
CPCM Dielectric -0.03508 Eh
Nuclear Repulsion 627.49132531 Eh
Dispersion correction -0.005521204 Eh

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