GENERAL INFO

Title: Carbosulfan_CONF761_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386193
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 1.654506
S1 N6 1.728276
O2 C7 1.464700
O2 C10 1.340898
O3 C14 1.378682
O3 C23 1.347138
O4 C23 1.211407
N5 C17 1.463282
N5 C18 1.462163
N6 C23 1.353200
N6 C26 1.458647
C7 C12 1.517603
C7 C11 1.513408
C7 C8 1.548055
C8 H27 1.093212
C8 C9 1.498220
C8 H28 1.090840
C9 C13 1.382794
C9 C10 1.383961
C10 C14 1.384100
C11 H30 1.091332
C11 H29 1.090300
C11 H31 1.091546
C12 H34 1.091029
C12 H33 1.090294
C12 H32 1.091638
C13 C15 1.393125
C13 H35 1.082360
C14 C16 1.385343
C15 C16 1.390298
C15 H36 1.081394
C16 H37 1.082565
C17 H38 1.093461
C17 C19 1.520817
C17 H39 1.090634
C18 H40 1.094002
C18 H41 1.090509
C18 C20 1.525313
C19 H42 1.093789
C19 H43 1.093945
C19 C21 1.524215
C20 H45 1.093677
C20 C22 1.525763
C20 H44 1.093526
C21 C24 1.520400
C21 H47 1.093915
C21 H46 1.094715
C22 H49 1.092821
C22 C25 1.522455
C22 H48 1.094482
C24 H52 1.090780
C24 H51 1.091517
C24 H50 1.091555
C25 H53 1.090823
C25 H55 1.091772
C25 H54 1.090803
C26 H58 1.090602
C26 H57 1.089756
C26 H56 1.085508

Solvation input

CPCM Dielectric -0.03269599Eh

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 -1514.91079553 Eh
Nuclear Repulsion 2825.35649153 Eh
Electronic Energy -4340.26728705 Eh
One Electron Energy -7689.65368981 Eh
Two Electron Energy 3349.38640276 Eh
Potential Energy -3024.01586663 Eh
Kinetic Energy 1509.10507110 Eh
Virial Ratio 2.00384713
Dispersion correction -0.035006493 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.85778 25.95864 -0.89914
y -22.35262 20.40882 -1.94380
z -11.53585 10.38213 -1.15372
μ [Debye] 6.18335

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91079553 Eh
Final Single Point Energy -1514.94580202
CPCM Dielectric -0.03269599 Eh
Nuclear Repulsion 2825.35649153 Eh
Dispersion correction -0.035006493 Eh

Report data Creative Commons License
This HTML file Creative Commons License