GENERAL INFO

Title: Ethiofencarb_CONF71_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384242
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H15NO2S
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 1.819553
S1 C11 1.813737
O2 C14 1.358495
O2 C7 1.376817
O3 C14 1.210846
N4 C15 1.442236
N4 C14 1.334664
N4 H27 1.007355
C5 C6 1.498457
C5 C8 1.392688
C5 C7 1.392395
C6 H17 1.092069
C6 H16 1.090954
C7 C9 1.384012
C8 C10 1.387421
C8 H18 1.083419
C9 C12 1.387371
C9 H19 1.082881
C10 H22 1.082203
C10 C12 1.386832
C11 H20 1.090858
C11 H21 1.091692
C11 C13 1.517199
C12 H23 1.082141
C13 H26 1.090716
C13 H24 1.090497
C13 H25 1.090745
C15 H30 1.091696
C15 H29 1.086543
C15 H28 1.089628

Solvation input

CPCM Dielectric -0.02509390Eh

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 -1031.71455488 Eh
Nuclear Repulsion 1151.97838428 Eh
Electronic Energy -2183.69293917 Eh
One Electron Energy -3700.61234508 Eh
Two Electron Energy 1516.91940591 Eh
Potential Energy -2059.94731495 Eh
Kinetic Energy 1028.23276007 Eh
Virial Ratio 2.00338619
Dispersion correction -0.013586959 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.67295 -1.78431 -0.11135
y 7.84739 -7.86351 -0.01612
z -4.86914 5.82846 0.95931
μ [Debye] 2.45509

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1031.71455488 Eh
Final Single Point Energy -1031.72814184
CPCM Dielectric -0.0250939 Eh
Nuclear Repulsion 1151.97838428 Eh
Dispersion correction -0.013586959 Eh

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