GENERAL INFO

Title: Carbosulfan_CONF1580_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386322
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C20H32N2O3S
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 N6 1.727191
S1 N5 1.653457
O2 C10 1.344875
O2 C7 1.467808
O3 C23 1.346520
O3 C14 1.379972
O4 C23 1.211745
N5 C18 1.463118
N5 C17 1.460362
N6 C23 1.355214
N6 C26 1.457504
C7 C12 1.511099
C7 C11 1.519082
C7 C8 1.542245
C8 H27 1.090421
C8 C9 1.496463
C8 H28 1.093881
C9 C10 1.388321
C9 C13 1.380650
C10 C14 1.382543
C11 H30 1.090755
C11 H29 1.091856
C11 H31 1.090335
C12 H32 1.090345
C12 H34 1.090662
C12 H33 1.089771
C13 H35 1.082466
C13 C15 1.393412
C14 C16 1.388102
C15 H36 1.081350
C15 C16 1.387817
C16 H37 1.082665
C17 H38 1.094955
C17 H39 1.091085
C17 C19 1.524471
C18 C20 1.518150
C18 H40 1.093877
C18 H41 1.096246
C19 H43 1.093653
C19 H42 1.093945
C19 C21 1.523623
C20 H45 1.092861
C20 H44 1.093864
C20 C22 1.524054
C21 H47 1.093613
C21 H46 1.094290
C21 C24 1.520265
C22 C25 1.520655
C22 H49 1.093808
C22 H48 1.094058
C24 H50 1.090589
C24 H52 1.091578
C24 H51 1.091208
C25 H54 1.091559
C25 H53 1.091506
C25 H55 1.090593
C26 H57 1.088907
C26 H58 1.086183
C26 H56 1.090348

Solvation input

CPCM Dielectric -0.03369356Eh

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 -1514.91204258 Eh
Nuclear Repulsion 2731.54177755 Eh
Electronic Energy -4246.45382014 Eh
One Electron Energy -7502.69473510 Eh
Two Electron Energy 3256.24091496 Eh
Potential Energy -3024.02317389 Eh
Kinetic Energy 1509.11113130 Eh
Virial Ratio 2.00384393
Dispersion correction -0.032221584 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -27.85731 26.69857 -1.15874
y -1.38066 0.51574 -0.86492
z -19.71743 19.48211 -0.23532
μ [Debye] 3.72367

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91204258 Eh
Final Single Point Energy -1514.94426417
CPCM Dielectric -0.03369356 Eh
Nuclear Repulsion 2731.54177755 Eh
Dispersion correction -0.032221584 Eh

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