GENERAL INFO

Title: Benfuracarb_CONF1356_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387211
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 1.654978
S1 N8 1.724652
O2 C12 1.342672
O2 C9 1.465032
O3 C24 1.345031
O3 C16 1.377891
O4 C24 1.211184
O5 C25 1.324433
O5 C27 1.437134
O6 C25 1.209951
N7 C19 1.473285
N7 C20 1.459161
N8 C26 1.458668
N8 C24 1.356519
C9 C10 1.545513
C9 C14 1.518083
C9 C13 1.511729
C10 C11 1.498292
C10 H29 1.090569
C10 H30 1.093574
C11 C12 1.385279
C11 C15 1.382024
C12 C16 1.383018
C13 H31 1.090951
C13 H32 1.089829
C13 H33 1.090465
C14 H34 1.089895
C14 H36 1.091496
C14 H35 1.090862
C15 H37 1.082397
C15 C17 1.393336
C16 C18 1.385996
C17 H38 1.081394
C17 C18 1.389808
C18 H39 1.082620
C19 H40 1.091602
C19 C22 1.523175
C19 C21 1.523995
C20 H42 1.089437
C20 H41 1.092567
C20 C23 1.523259
C21 H43 1.089765
C21 H44 1.090476
C21 H45 1.091295
C22 H48 1.090150
C22 H47 1.091208
C22 H46 1.090591
C23 C25 1.502275
C23 H50 1.087778
C23 H49 1.093102
C26 H53 1.085391
C26 H51 1.089414
C26 H52 1.089470
C27 H54 1.091841
C27 C28 1.507567
C27 H55 1.091807
C28 H56 1.090481
C28 H58 1.089584
C28 H57 1.090252

Solvation input

CPCM Dielectric -0.04733313Eh

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 -1664.19630633 Eh
Nuclear Repulsion 3116.29975300 Eh
Electronic Energy -4780.49605933 Eh
One Electron Energy -8476.72711852 Eh
Two Electron Energy 3696.23105919 Eh
Potential Energy -3322.13350900 Eh
Kinetic Energy 1657.93720267 Eh
Virial Ratio 2.00377524
Dispersion correction -0.034844454 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.20682 8.36402 0.15720
y 6.15369 -6.13442 0.01927
z -29.88135 26.65163 -3.22972
μ [Debye] 8.21916

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.19630633 Eh
Final Single Point Energy -1664.23115078
CPCM Dielectric -0.04733313 Eh
Nuclear Repulsion 3116.299753 Eh
Dispersion correction -0.034844454 Eh

Report data Creative Commons License
This HTML file Creative Commons License