GENERAL INFO

Title: Carbosulfan_CONF99_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386170
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 1.731977
S1 N5 1.636237
O2 C7 1.465561
O2 C10 1.343650
O3 C23 1.347773
O3 C14 1.378379
O4 C23 1.212179
N5 C18 1.456430
N5 C17 1.457528
N6 C26 1.457335
N6 C23 1.352808
C7 C8 1.545314
C7 C11 1.511607
C7 C12 1.518817
C8 H27 1.093748
C8 H28 1.090531
C8 C9 1.498142
C9 C13 1.381942
C9 C10 1.385395
C10 C14 1.382294
C11 H30 1.090640
C11 H31 1.091124
C11 H29 1.090161
C12 H33 1.091327
C12 H34 1.091896
C12 H32 1.090252
C13 C15 1.393727
C13 H35 1.082383
C14 C16 1.386202
C15 H36 1.081388
C15 C16 1.389599
C16 H37 1.082611
C17 H38 1.095900
C17 H39 1.090654
C17 C19 1.523237
C18 C20 1.523438
C18 H40 1.095652
C18 H41 1.088997
C19 C21 1.520885
C19 H42 1.094407
C19 H43 1.094574
C20 C22 1.522248
C20 H45 1.094697
C20 H44 1.094150
C21 H46 1.093710
C21 H47 1.093569
C21 C24 1.521100
C22 C25 1.520649
C22 H48 1.093312
C22 H49 1.094581
C24 H51 1.091853
C24 H52 1.091665
C24 H50 1.091178
C25 H53 1.090839
C25 H54 1.091735
C25 H55 1.091535
C26 H56 1.090207
C26 H57 1.089327
C26 H58 1.085665

Solvation input

CPCM Dielectric -0.03206291Eh

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 -1514.90994235 Eh
Nuclear Repulsion 2802.66865769 Eh
Electronic Energy -4317.57860004 Eh
One Electron Energy -7644.87908642 Eh
Two Electron Energy 3327.30048638 Eh
Potential Energy -3024.01936657 Eh
Kinetic Energy 1509.10942422 Eh
Virial Ratio 2.00384367
Dispersion correction -0.034414372 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.59894 18.28937 -0.30957
y -5.93462 5.17090 -0.76372
z -26.43502 24.62595 -1.80907
μ [Debye] 5.05290

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90994235 Eh
Final Single Point Energy -1514.94435672
CPCM Dielectric -0.03206291 Eh
Nuclear Repulsion 2802.66865769 Eh
Dispersion correction -0.034414372 Eh

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