GENERAL INFO

Title: Methomyl_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382147
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 1.744170
S1 C10 1.799968
O2 C9 1.359839
O2 N5 1.388552
O3 C9 1.211992
N4 H14 1.008474
N4 C9 1.336068
N4 C8 1.443337
N5 C6 1.274773
C6 C7 1.493185
C7 H11 1.090273
C7 H13 1.090317
C7 H12 1.087855
C8 H16 1.089178
C8 H15 1.085074
C8 H17 1.089142
C10 H18 1.088043
C10 H19 1.087281
C10 H20 1.087235

Solvation input

CPCM Dielectric -0.03236711Eh

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 -854.74382151 Eh
Nuclear Repulsion 621.32526634 Eh
Electronic Energy -1476.06908784 Eh
One Electron Energy -2405.66990007 Eh
Two Electron Energy 929.60081223 Eh
Potential Energy -1706.90403237 Eh
Kinetic Energy 852.16021086 Eh
Virial Ratio 2.00303184
Dispersion correction -0.005464418 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.93591 4.57512 -0.36079
y 2.02098 0.02249 2.04347
z -0.02659 0.00765 -0.01893
μ [Debye] 5.27464

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -854.74382151 Eh
Final Single Point Energy -854.74928592
CPCM Dielectric -0.03236711 Eh
Nuclear Repulsion 621.32526634 Eh
Dispersion correction -0.005464418 Eh

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