GENERAL INFO

Title: Aldicarb_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387647
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H14N2O2S
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 1.844026
S1 C10 1.803474
O2 N4 1.390053
O2 C11 1.358466
O3 C11 1.209771
N4 C9 1.264986
N5 C11 1.337592
N5 C12 1.441583
N5 H23 1.008325
C6 C7 1.518234
C6 C8 1.525776
C6 C9 1.493588
C7 H13 1.088707
C7 H14 1.089879
C7 H15 1.091944
C8 H17 1.091415
C8 H18 1.091227
C8 H16 1.090199
C9 H19 1.090122
C10 H22 1.089839
C10 H21 1.088521
C10 H20 1.090347
C12 H24 1.090027
C12 H26 1.086107
C12 H25 1.090530

Solvation input

CPCM Dielectric -0.02620423Eh

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 -933.37391766 Eh
Nuclear Repulsion 833.44398173 Eh
Electronic Energy -1766.81789939 Eh
One Electron Energy -2933.48902740 Eh
Two Electron Energy 1166.67112801 Eh
Potential Energy -1863.74168247 Eh
Kinetic Energy 930.36776481 Eh
Virial Ratio 2.00323114
Dispersion correction -0.009281205 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.97093 -2.54442 -0.57350
y -1.56231 0.56006 -1.00225
z -1.72713 3.05207 1.32493
μ [Debye] 4.46725

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -933.37391766 Eh
Final Single Point Energy -933.38319886
CPCM Dielectric -0.02620423 Eh
Nuclear Repulsion 833.44398173 Eh
Dispersion correction -0.009281205 Eh

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