GENERAL INFO

Title: Benfuracarb_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387205
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 1.657018
S1 N8 1.727577
O2 C12 1.341605
O2 C9 1.465774
O3 C24 1.345509
O3 C16 1.379366
O4 C24 1.211541
O5 C25 1.326380
O5 C27 1.437922
O6 C25 1.210052
N7 C20 1.461808
N7 C19 1.472377
N8 C24 1.356121
N8 C26 1.458194
C9 C10 1.546314
C9 C13 1.513104
C9 C14 1.517565
C10 C11 1.497551
C10 H29 1.090666
C10 H30 1.093592
C11 C12 1.385230
C11 C15 1.382073
C12 C16 1.383584
C13 H33 1.089941
C13 H31 1.090105
C13 H32 1.091048
C14 H35 1.090205
C14 H34 1.091830
C14 H36 1.090897
C15 C17 1.393124
C15 H37 1.082442
C16 C18 1.386127
C17 H38 1.081370
C17 C18 1.389789
C18 H39 1.082621
C19 C22 1.524037
C19 H40 1.094416
C19 C21 1.516535
C20 H42 1.091363
C20 H41 1.091503
C20 C23 1.517773
C21 H44 1.090301
C21 H45 1.090183
C21 H43 1.090103
C22 H47 1.090598
C22 H46 1.090081
C22 H48 1.090769
C23 C25 1.500033
C23 H50 1.093547
C23 H49 1.091594
C26 H53 1.085502
C26 H51 1.089722
C26 H52 1.089635
C27 H54 1.090611
C27 H55 1.088567
C27 C28 1.510484
C28 H57 1.089996
C28 H58 1.090417
C28 H56 1.089386

Solvation input

CPCM Dielectric -0.04365068Eh

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 -1664.19675520 Eh
Nuclear Repulsion 3216.80687699 Eh
Electronic Energy -4881.00363219 Eh
One Electron Energy -8678.91283389 Eh
Two Electron Energy 3797.90920170 Eh
Potential Energy -3322.13333419 Eh
Kinetic Energy 1657.93657898 Eh
Virial Ratio 2.00377588
Dispersion correction -0.037765112 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.81045 4.02939 0.21894
y -2.56550 3.45258 0.88708
z -18.39716 17.29581 -1.10136
μ [Debye] 3.63738

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.1967552 Eh
Final Single Point Energy -1664.23452031
CPCM Dielectric -0.04365068 Eh
Nuclear Repulsion 3216.80687699 Eh
Dispersion correction -0.037765112 Eh

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