GENERAL INFO

Title: Benfuracarb_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387208
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 1.659855
S1 N8 1.727949
O2 C12 1.341397
O2 C9 1.466287
O3 C24 1.344753
O3 C16 1.376782
O4 C24 1.211459
O5 C25 1.324027
O5 C27 1.439546
O6 C25 1.211195
N7 C19 1.474512
N7 C20 1.462499
N8 C24 1.356180
N8 C26 1.458995
C9 C10 1.547002
C9 C13 1.512408
C9 C14 1.517486
C10 C11 1.497461
C10 H30 1.093334
C10 H29 1.090712
C11 C15 1.382031
C11 C12 1.385353
C12 C16 1.384282
C13 H31 1.090211
C13 H33 1.089571
C13 H32 1.090984
C14 H34 1.090051
C14 H36 1.091382
C14 H35 1.090756
C15 H37 1.082395
C15 C17 1.393175
C16 C18 1.386190
C17 C18 1.389573
C17 H38 1.081317
C18 H39 1.082706
C19 C22 1.524131
C19 C21 1.516648
C19 H40 1.094236
C20 H42 1.090685
C20 H41 1.091834
C20 C23 1.521573
C21 H43 1.090460
C21 H44 1.090209
C21 H45 1.090607
C22 H48 1.090437
C22 H47 1.090257
C22 H46 1.090674
C23 C25 1.501185
C23 H49 1.089254
C23 H50 1.094583
C26 H52 1.085383
C26 H53 1.089755
C26 H51 1.089436
C27 C28 1.506876
C27 H55 1.091238
C27 H54 1.091501
C28 H57 1.089921
C28 H56 1.089986
C28 H58 1.089505

Solvation input

CPCM Dielectric -0.04343882Eh

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 -1664.19732227 Eh
Nuclear Repulsion 3230.86103430 Eh
Electronic Energy -4895.05835657 Eh
One Electron Energy -8706.68390014 Eh
Two Electron Energy 3811.62554357 Eh
Potential Energy -3322.12175006 Eh
Kinetic Energy 1657.92442779 Eh
Virial Ratio 2.00378358
Dispersion correction -0.038348215 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.78046 4.03306 0.25260
y -1.41101 2.14378 0.73276
z -16.80339 15.75275 -1.05064
μ [Debye] 3.31858

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.19732227 Eh
Final Single Point Energy -1664.23567049
CPCM Dielectric -0.04343882 Eh
Nuclear Repulsion 3230.8610343 Eh
Dispersion correction -0.038348215 Eh

Report data Creative Commons License
This HTML file Creative Commons License