GENERAL INFO

Title: Carbosulfan_CONF595_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386219
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 1.732292
S1 N5 1.644260
O2 C10 1.343376
O2 C7 1.466421
O3 C14 1.378280
O3 C23 1.348240
O4 C23 1.211687
N5 C18 1.459708
N5 C17 1.461196
N6 C23 1.353954
N6 C26 1.458210
C7 C12 1.511404
C7 C8 1.545150
C7 C11 1.518428
C8 H27 1.090245
C8 C9 1.498665
C8 H28 1.093637
C9 C10 1.385373
C9 C13 1.382294
C10 C14 1.382619
C11 H31 1.090650
C11 H30 1.091630
C11 H29 1.090073
C12 H33 1.090913
C12 H34 1.090638
C12 H32 1.090040
C13 H35 1.082505
C13 C15 1.393748
C14 C16 1.386314
C15 H36 1.081560
C15 C16 1.390025
C16 H37 1.082606
C17 H39 1.095759
C17 C19 1.522647
C17 H38 1.089343
C18 C20 1.518148
C18 H41 1.097269
C18 H40 1.092602
C19 H43 1.094471
C19 H42 1.094916
C19 C21 1.522372
C20 H45 1.094169
C20 H44 1.093711
C20 C22 1.522222
C21 H47 1.094629
C21 H46 1.092934
C21 C24 1.520494
C22 H49 1.092835
C22 C25 1.520847
C22 H48 1.094794
C24 H51 1.091621
C24 H50 1.090814
C24 H52 1.091884
C25 H54 1.090664
C25 H55 1.091690
C25 H53 1.091717
C26 H57 1.089071
C26 H56 1.090404
C26 H58 1.085791

Solvation input

CPCM Dielectric -0.03240016Eh

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 -1514.91073967 Eh
Nuclear Repulsion 2748.41848226 Eh
Electronic Energy -4263.32922193 Eh
One Electron Energy -7536.27843288 Eh
Two Electron Energy 3272.94921095 Eh
Potential Energy -3024.01951747 Eh
Kinetic Energy 1509.10877780 Eh
Virial Ratio 2.00384463
Dispersion correction -0.031856400 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.61251 24.27981 -0.33270
y 1.08783 -2.34022 -1.25240
z -27.18716 25.49164 -1.69553
μ [Debye] 5.42422

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91073967 Eh
Final Single Point Energy -1514.94259607
CPCM Dielectric -0.03240016 Eh
Nuclear Repulsion 2748.41848226 Eh
Dispersion correction -0.031856400 Eh

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