GENERAL INFO

Title: Benfuracarb_CONF1353_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387212
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 1.654425
S1 N8 1.725147
O2 C12 1.342003
O2 C9 1.464309
O3 C24 1.345451
O3 C16 1.378012
O4 C24 1.211323
O5 C25 1.324456
O5 C27 1.436717
O6 C25 1.209951
N7 C19 1.472906
N7 C20 1.460246
N8 C26 1.458692
N8 C24 1.355536
C9 C10 1.546717
C9 C14 1.518184
C9 C13 1.512905
C10 C11 1.498041
C10 H29 1.090728
C10 H30 1.093493
C11 C12 1.384909
C11 C15 1.382296
C12 C16 1.383276
C13 H32 1.091128
C13 H33 1.090042
C13 H31 1.090787
C14 H34 1.090301
C14 H36 1.091737
C14 H35 1.090843
C15 H37 1.082401
C15 C17 1.393209
C16 C18 1.385876
C17 H38 1.081430
C17 C18 1.389912
C18 H39 1.082630
C19 H40 1.091666
C19 C22 1.523104
C19 C21 1.525227
C20 H42 1.089438
C20 H41 1.092130
C20 C23 1.521843
C21 H43 1.090457
C21 H44 1.090512
C21 H45 1.091476
C22 H47 1.090120
C22 H46 1.091017
C22 H48 1.090593
C23 C25 1.502193
C23 H50 1.087657
C23 H49 1.093441
C26 H53 1.085720
C26 H51 1.089668
C26 H52 1.089763
C27 H54 1.091730
C27 C28 1.507460
C27 H55 1.091635
C28 H57 1.090469
C28 H56 1.089608
C28 H58 1.090085

Solvation input

CPCM Dielectric -0.04733222Eh

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 -1664.19618625 Eh
Nuclear Repulsion 3124.87586594 Eh
Electronic Energy -4789.07205219 Eh
One Electron Energy -8493.80547012 Eh
Two Electron Energy 3704.73341793 Eh
Potential Energy -3322.13419542 Eh
Kinetic Energy 1657.93800917 Eh
Virial Ratio 2.00377467
Dispersion correction -0.035130569 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.99304 8.18832 0.19528
y 5.50470 -5.52283 -0.01813
z -30.20235 26.88472 -3.31763
μ [Debye] 8.44747

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.19618625 Eh
Final Single Point Energy -1664.23131682
CPCM Dielectric -0.04733222 Eh
Nuclear Repulsion 3124.87586594 Eh
Dispersion correction -0.035130569 Eh

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