GENERAL INFO

Title: Aldicarb_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387640
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 C10 1.803317
S1 C6 1.843388
O2 C11 1.356794
O2 N4 1.395264
O3 C11 1.214199
N4 C9 1.268506
N5 C11 1.334278
N5 H23 1.007529
N5 C12 1.444306
C6 C7 1.517580
C6 C8 1.525722
C6 C9 1.492293
C7 H15 1.089620
C7 H13 1.091530
C7 H14 1.088364
C8 H18 1.090984
C8 H16 1.090840
C8 H17 1.089909
C9 H19 1.089597
C10 H21 1.089337
C10 H20 1.088082
C10 H22 1.090053
C12 H24 1.090073
C12 H25 1.085517
C12 H26 1.089484

Solvation input

CPCM Dielectric -0.03313011Eh

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 -933.37151024 Eh
Nuclear Repulsion 834.11685066 Eh
Electronic Energy -1767.48836090 Eh
One Electron Energy -2934.92123603 Eh
Two Electron Energy 1167.43287512 Eh
Potential Energy -1863.72480708 Eh
Kinetic Energy 930.35329684 Eh
Virial Ratio 2.00324416
Dispersion correction -0.009368636 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.09408 -2.63301 -0.53893
y -1.30751 0.20980 -1.09771
z -1.73484 3.18005 1.44520
μ [Debye] 4.81201

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -933.37151024 Eh
Final Single Point Energy -933.38087888
CPCM Dielectric -0.03313011 Eh
Nuclear Repulsion 834.11685066 Eh
Dispersion correction -0.009368636 Eh

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