GENERAL INFO

Title: Ethiofencarb_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384258
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 1.821934
S1 C11 1.814401
O2 C14 1.356516
O2 C7 1.380088
O3 C14 1.210939
N4 C14 1.334862
N4 C15 1.442933
N4 H27 1.007526
C5 C6 1.499406
C5 C7 1.390196
C5 C8 1.395841
C6 H16 1.091413
C6 H17 1.089126
C7 C9 1.387621
C8 C10 1.383655
C8 H18 1.083715
C9 H19 1.083084
C9 C12 1.383995
C10 H22 1.082223
C10 C12 1.389735
C11 H20 1.091750
C11 H21 1.091788
C11 C13 1.515955
C12 H23 1.082124
C13 H26 1.089905
C13 H25 1.092025
C13 H24 1.090238
C15 H30 1.091252
C15 H29 1.089453
C15 H28 1.086620

Solvation input

CPCM Dielectric -0.02715977Eh

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 -1031.71465969 Eh
Nuclear Repulsion 1129.50973166 Eh
Electronic Energy -2161.22439135 Eh
One Electron Energy -3654.87038509 Eh
Two Electron Energy 1493.64599374 Eh
Potential Energy -2059.92813306 Eh
Kinetic Energy 1028.21347336 Eh
Virial Ratio 2.00340512
Dispersion correction -0.013631760 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.02088 -6.78193 1.23894
y 5.06038 -4.56702 0.49337
z -3.53235 2.23546 -1.29689
μ [Debye] 4.72823

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1031.71465969 Eh
Final Single Point Energy -1031.72829145
CPCM Dielectric -0.02715977 Eh
Nuclear Repulsion 1129.50973166 Eh
Dispersion correction -0.013631760 Eh

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