GENERAL INFO

Title: Benfuracarb_CONF337_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387234
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C20H30N2O5S
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 N7 1.654619
S1 N8 1.723164
O2 C9 1.463972
O2 C12 1.339300
O3 C16 1.376406
O3 C24 1.345234
O4 C24 1.207720
O5 C27 1.437190
O5 C25 1.324224
O6 C25 1.208146
N7 C20 1.459874
N7 C19 1.473131
N8 C24 1.358743
N8 C26 1.457094
C9 C14 1.517509
C9 C13 1.513677
C9 C10 1.548369
C10 H30 1.093577
C10 H29 1.091331
C10 C11 1.498057
C11 C15 1.382340
C11 C12 1.385018
C12 C16 1.383757
C13 H32 1.090520
C13 H33 1.091147
C13 H31 1.091381
C14 H36 1.091770
C14 H34 1.090509
C14 H35 1.091095
C15 H37 1.082785
C15 C17 1.392767
C16 C18 1.385863
C17 H38 1.081765
C17 C18 1.389676
C18 H39 1.082931
C19 C22 1.522801
C19 H40 1.091769
C19 C21 1.524932
C20 H42 1.090280
C20 H41 1.092541
C20 C23 1.519081
C21 H43 1.091489
C21 H45 1.090967
C21 H44 1.090611
C22 H48 1.090321
C22 H46 1.091125
C22 H47 1.091296
C23 C25 1.504564
C23 H49 1.094214
C23 H50 1.088360
C26 H51 1.089859
C26 H52 1.085745
C26 H53 1.089154
C27 H54 1.088918
C27 H55 1.091141
C27 C28 1.510954
C28 H56 1.090185
C28 H58 1.090282
C28 H57 1.089007

Solvation input

CPCM Dielectric -0.03544694Eh

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 -1664.20730181 Eh
Nuclear Repulsion 3119.81905585 Eh
Electronic Energy -4784.02635766 Eh
One Electron Energy -8483.70398338 Eh
Two Electron Energy 3699.67762572 Eh
Potential Energy -3322.14672973 Eh
Kinetic Energy 1657.93942792 Eh
Virial Ratio 2.00378052
Dispersion correction -0.034512993 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.75932 12.12375 0.36443
y 4.09891 -4.27396 -0.17505
z -19.87174 18.87717 -0.99457
μ [Debye] 2.72888

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.20730181 Eh
Final Single Point Energy -1664.2418148
CPCM Dielectric -0.03544694 Eh
Nuclear Repulsion 3119.81905585 Eh
Dispersion correction -0.034512993 Eh

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