GENERAL INFO

Title: Methomyl_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382146
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 1.751799
S1 C10 1.800453
O2 C9 1.360533
O2 N5 1.385782
O3 C9 1.211874
N4 H14 1.008497
N4 C9 1.336058
N4 C8 1.443330
N5 C6 1.273612
C6 C7 1.492780
C7 H13 1.085605
C7 H11 1.090573
C7 H12 1.090206
C8 H16 1.089088
C8 H17 1.085073
C8 H15 1.089205
C10 H20 1.087112
C10 H18 1.088072
C10 H19 1.087066

Solvation input

CPCM Dielectric -0.03201601Eh

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 -854.74207021 Eh
Nuclear Repulsion 620.69621684 Eh
Electronic Energy -1475.43828705 Eh
One Electron Energy -2404.42287054 Eh
Two Electron Energy 928.98458349 Eh
Potential Energy -1706.90109343 Eh
Kinetic Energy 852.15902322 Eh
Virial Ratio 2.00303118
Dispersion correction -0.005368614 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.79057 4.38441 -0.40616
y 1.92273 0.12164 2.04437
z 0.01317 0.02091 0.03408
μ [Debye] 5.29864

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -854.74207021 Eh
Final Single Point Energy -854.74743882
CPCM Dielectric -0.03201601 Eh
Nuclear Repulsion 620.69621684 Eh
Dispersion correction -0.005368614 Eh

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