GENERAL INFO

Title: Methomyl_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382148
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 1.748356
S1 C10 1.802040
O2 N5 1.388043
O2 C9 1.361714
O3 C9 1.216536
N4 C9 1.329344
N4 C8 1.444109
N4 H14 1.009046
N5 C6 1.273481
C6 C7 1.492313
C7 H12 1.085657
C7 H11 1.090742
C7 H13 1.089789
C8 H15 1.089136
C8 H16 1.089011
C8 H17 1.085069
C10 H19 1.088583
C10 H20 1.087499
C10 H18 1.087488

Solvation input

CPCM Dielectric -0.02935763Eh

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 -854.74353822 Eh
Nuclear Repulsion 627.16778767 Eh
Electronic Energy -1481.91132588 Eh
One Electron Energy -2416.55704137 Eh
Two Electron Energy 934.64571548 Eh
Potential Energy -1706.90757751 Eh
Kinetic Energy 852.16403929 Eh
Virial Ratio 2.00302700
Dispersion correction -0.005848289 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.05257 2.72642 1.67385
y -6.09695 3.96798 -2.12897
z 0.00742 -0.02659 -0.01917
μ [Debye] 6.88383

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -854.74353822 Eh
Final Single Point Energy -854.7493865
CPCM Dielectric -0.02935763 Eh
Nuclear Repulsion 627.16778767 Eh
Dispersion correction -0.005848289 Eh

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