GENERAL INFO

Title: Carbosulfan_CONF1995_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386289
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 N5 1.664029
S1 N6 1.725604
O2 C10 1.342633
O2 C7 1.465430
O3 C23 1.344359
O3 C14 1.379827
O4 C23 1.211770
N5 C17 1.463928
N5 C18 1.463359
N6 C26 1.458524
N6 C23 1.356918
C7 C12 1.518048
C7 C11 1.512764
C7 C8 1.546884
C8 H28 1.090705
C8 C9 1.497444
C8 H27 1.093466
C9 C10 1.385584
C9 C13 1.381919
C10 C14 1.381950
C11 H29 1.090078
C11 H31 1.090899
C11 H30 1.090635
C12 H34 1.090326
C12 H33 1.091759
C12 H32 1.090858
C13 H35 1.082417
C13 C15 1.393617
C14 C16 1.386087
C15 C16 1.389661
C15 H36 1.081421
C16 H37 1.083133
C17 H39 1.092654
C17 C19 1.519144
C17 H38 1.097624
C18 C20 1.518705
C18 H41 1.098054
C18 H40 1.092740
C19 H43 1.091730
C19 C21 1.522715
C19 H42 1.094664
C20 C22 1.524392
C20 H44 1.093826
C20 H45 1.092686
C21 C24 1.521075
C21 H46 1.094412
C21 H47 1.092372
C22 H48 1.094025
C22 H49 1.093889
C22 C25 1.520671
C24 H51 1.090712
C24 H50 1.091675
C24 H52 1.091687
C25 H55 1.091502
C25 H54 1.090624
C25 H53 1.091526
C26 H58 1.089218
C26 H57 1.090174
C26 H56 1.085736

Solvation input

CPCM Dielectric -0.03434435Eh

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 -1514.91233105 Eh
Nuclear Repulsion 2676.56199393 Eh
Electronic Energy -4191.47432498 Eh
One Electron Energy -7392.62647162 Eh
Two Electron Energy 3201.15214664 Eh
Potential Energy -3024.00866617 Eh
Kinetic Energy 1509.09633512 Eh
Virial Ratio 2.00385396
Dispersion correction -0.029733178 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.76950 18.88510 0.11560
y 14.65978 -14.56122 0.09856
z -5.72839 5.32586 -0.40253
μ [Debye] 1.09359

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91233105 Eh
Final Single Point Energy -1514.94206423
CPCM Dielectric -0.03434435 Eh
Nuclear Repulsion 2676.56199393 Eh
Dispersion correction -0.029733178 Eh

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