GENERAL INFO

Title: Carbosulfan_CONF151_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386327
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 1.655136
S1 N6 1.730825
O2 C10 1.343979
O2 C7 1.465314
O3 C14 1.377311
O3 C23 1.345792
O4 C23 1.211740
N5 C17 1.461381
N5 C18 1.464509
N6 C23 1.354306
N6 C26 1.458666
C7 C8 1.543564
C7 C11 1.511303
C7 C12 1.518878
C8 H27 1.094062
C8 H28 1.090330
C8 C9 1.498681
C9 C10 1.386343
C9 C13 1.381652
C10 C14 1.384182
C11 H31 1.091099
C11 H30 1.090085
C11 H29 1.091121
C12 H32 1.091798
C12 H33 1.090185
C12 H34 1.090917
C13 H35 1.082341
C13 C15 1.393324
C14 C16 1.386610
C15 C16 1.389250
C15 H36 1.081346
C16 H37 1.082621
C17 H38 1.093927
C17 H39 1.091640
C17 C19 1.525046
C18 H41 1.090960
C18 C20 1.521113
C18 H40 1.092089
C19 H43 1.093422
C19 H42 1.094795
C19 C21 1.522758
C20 H45 1.093056
C20 H44 1.094235
C20 C22 1.527413
C21 C24 1.520358
C21 H46 1.094258
C21 H47 1.094076
C22 H49 1.093996
C22 H48 1.092497
C22 C25 1.523363
C24 H51 1.091534
C24 H52 1.090766
C24 H50 1.091861
C25 H54 1.091004
C25 H55 1.090679
C25 H53 1.092464
C26 H58 1.089507
C26 H57 1.085807
C26 H56 1.090940

Solvation input

CPCM Dielectric -0.03172751Eh

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 -1514.91136007 Eh
Nuclear Repulsion 2862.97198138 Eh
Electronic Energy -4377.88334145 Eh
One Electron Energy -7765.01048853 Eh
Two Electron Energy 3387.12714707 Eh
Potential Energy -3024.00667368 Eh
Kinetic Energy 1509.09531361 Eh
Virial Ratio 2.00385400
Dispersion correction -0.036939772 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.64119 12.57519 -0.06600
y -16.16570 15.28358 -0.88212
z -29.02538 26.95289 -2.07250
μ [Debye] 5.72765

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91136007 Eh
Final Single Point Energy -1514.94829984
CPCM Dielectric -0.03172751 Eh
Nuclear Repulsion 2862.97198138 Eh
Dispersion correction -0.036939772 Eh

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