GENERAL INFO

Title: Benfuracarb_CONF1353_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387253
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 1.655773
S1 N8 1.722584
O2 C12 1.340484
O2 C9 1.462811
O3 C24 1.346026
O3 C16 1.375235
O4 C24 1.207888
O5 C25 1.325897
O5 C27 1.435451
O6 C25 1.207066
N7 C19 1.472367
N7 C20 1.459322
N8 C26 1.456912
N8 C24 1.358722
C9 C10 1.547255
C9 C14 1.518591
C9 C13 1.513045
C10 C11 1.498728
C10 H29 1.091140
C10 H30 1.093938
C11 C12 1.384998
C11 C15 1.382324
C12 C16 1.383318
C13 H32 1.091408
C13 H33 1.090443
C13 H31 1.091185
C14 H34 1.090764
C14 H36 1.092012
C14 H35 1.091118
C15 H37 1.082775
C15 C17 1.393031
C16 C18 1.385845
C17 H38 1.081772
C17 C18 1.389950
C18 H39 1.082962
C19 H40 1.091826
C19 C22 1.522756
C19 C21 1.525160
C20 H42 1.089893
C20 H41 1.093029
C20 C23 1.522543
C21 H43 1.090573
C21 H44 1.090923
C21 H45 1.091748
C22 H47 1.090309
C22 H48 1.091124
C22 H46 1.091316
C23 C25 1.503904
C23 H50 1.088003
C23 H49 1.093807
C26 H51 1.090052
C26 H53 1.086475
C26 H52 1.090851
C27 H54 1.092132
C27 C28 1.507815
C27 H55 1.092265
C28 H57 1.090733
C28 H56 1.090153
C28 H58 1.090537

Solvation input

CPCM Dielectric -0.03785986Eh

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 -1664.20762903 Eh
Nuclear Repulsion 3116.64829671 Eh
Electronic Energy -4780.85592574 Eh
One Electron Energy -8477.17141945 Eh
Two Electron Energy 3696.31549371 Eh
Potential Energy -3322.13930814 Eh
Kinetic Energy 1657.93167911 Eh
Virial Ratio 2.00378541
Dispersion correction -0.034767450 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.12352 8.27031 0.14679
y 5.78419 -5.82953 -0.04534
z -29.82942 26.79301 -3.03641
μ [Debye] 7.72782

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.20762903 Eh
Final Single Point Energy -1664.24239648
CPCM Dielectric -0.03785986 Eh
Nuclear Repulsion 3116.64829671 Eh
Dispersion correction -0.034767450 Eh

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