GENERAL INFO

Title: Carbosulfan_CONF1703_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386313
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 1.664341
S1 N6 1.726461
O2 C10 1.341881
O2 C7 1.463093
O3 C14 1.378476
O3 C23 1.345685
O4 C23 1.211205
N5 C18 1.463081
N5 C17 1.465514
N6 C26 1.459129
N6 C23 1.356648
C7 C11 1.518733
C7 C12 1.511990
C7 C8 1.544489
C8 H27 1.090410
C8 C9 1.498810
C8 H28 1.093714
C9 C13 1.381825
C9 C10 1.385757
C10 C14 1.384172
C11 H29 1.090298
C11 H31 1.090721
C11 H30 1.091828
C12 H34 1.090946
C12 H33 1.090008
C12 H32 1.091349
C13 H35 1.082481
C13 C15 1.393430
C14 C16 1.386592
C15 H36 1.081425
C15 C16 1.389915
C16 H37 1.082528
C17 H38 1.087510
C17 H39 1.096767
C17 C19 1.521748
C18 C20 1.517530
C18 H41 1.098465
C18 H40 1.091516
C19 C21 1.527078
C19 H43 1.092818
C19 H42 1.093952
C20 H44 1.093800
C20 H45 1.093076
C20 C22 1.523825
C21 H46 1.094630
C21 H47 1.092535
C21 C24 1.523534
C22 H48 1.094042
C22 C25 1.520195
C22 H49 1.094031
C24 H52 1.090610
C24 H50 1.092103
C24 H51 1.091467
C25 H53 1.090780
C25 H55 1.091403
C25 H54 1.091451
C26 H56 1.085492
C26 H58 1.089215
C26 H57 1.090075

Solvation input

CPCM Dielectric -0.03235687Eh

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 -1514.91132599 Eh
Nuclear Repulsion 2779.98133535 Eh
Electronic Energy -4294.89266134 Eh
One Electron Energy -7599.06878515 Eh
Two Electron Energy 3304.17612381 Eh
Potential Energy -3024.01202608 Eh
Kinetic Energy 1509.10070008 Eh
Virial Ratio 2.00385039
Dispersion correction -0.033030304 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.13060 12.75607 -0.37454
y -0.49919 -0.77012 -1.26931
z -31.07262 29.31328 -1.75934
μ [Debye] 5.59583

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91132599 Eh
Final Single Point Energy -1514.9443563
CPCM Dielectric -0.03235687 Eh
Nuclear Repulsion 2779.98133535 Eh
Dispersion correction -0.033030304 Eh

Report data Creative Commons License
This HTML file Creative Commons License