GENERAL INFO

Title: Methomyl_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382150
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 1.753607
S1 C10 1.801311
O2 C9 1.360749
O2 N5 1.382945
O3 C9 1.207864
N4 H14 1.008295
N4 C9 1.338786
N4 C8 1.441584
N5 C6 1.270666
C6 C7 1.493792
C7 H13 1.085999
C7 H11 1.090978
C7 H12 1.090592
C8 H16 1.090210
C8 H17 1.086028
C8 H15 1.090366
C10 H20 1.087733
C10 H18 1.088853
C10 H19 1.087758

Solvation input

CPCM Dielectric -0.02563088Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -854.74344235 Eh
Nuclear Repulsion 621.14374843 Eh
Electronic Energy -1475.88719078 Eh
One Electron Energy -2405.22612286 Eh
Two Electron Energy 929.33893209 Eh
Potential Energy -1706.91320069 Eh
Kinetic Energy 852.16975834 Eh
Virial Ratio 2.00302015
Dispersion correction -0.005382752 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.84948 4.42483 -0.42465
y 1.92150 -0.01794 1.90356
z 0.03213 0.01820 0.05032
μ [Debye] 4.95904

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -854.74344235 Eh
Final Single Point Energy -854.7488251
CPCM Dielectric -0.02563088 Eh
Nuclear Repulsion 621.14374843 Eh
Dispersion correction -0.005382752 Eh

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