GENERAL INFO

Title: Carbosulfan_CONF33_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386262
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 1.649462
S1 N6 1.728989
O2 C7 1.464507
O2 C10 1.342099
O3 C14 1.380414
O3 C23 1.346474
O4 C23 1.211988
N5 C18 1.459882
N5 C17 1.461460
N6 C23 1.355024
N6 C26 1.458447
C7 C11 1.512283
C7 C12 1.518458
C7 C8 1.544895
C8 C9 1.497410
C8 H28 1.090645
C8 H27 1.093611
C9 C10 1.386761
C9 C13 1.381179
C10 C14 1.383942
C11 H31 1.091063
C11 H30 1.091033
C11 H29 1.090103
C12 H32 1.090223
C12 H34 1.091865
C12 H33 1.090827
C13 H35 1.082397
C13 C15 1.393303
C14 C16 1.387226
C15 H36 1.081329
C15 C16 1.388715
C16 H37 1.082639
C17 H39 1.093735
C17 H38 1.095986
C17 C19 1.518837
C18 H41 1.095527
C18 H40 1.090117
C18 C20 1.523237
C19 C21 1.521891
C19 H43 1.093330
C19 H42 1.094277
C20 C22 1.526833
C20 H45 1.093095
C20 H44 1.091281
C21 H46 1.094298
C21 C24 1.520992
C21 H47 1.092373
C22 C25 1.523287
C22 H48 1.092919
C22 H49 1.094078
C24 H50 1.091610
C24 H51 1.090733
C24 H52 1.091694
C25 H54 1.091068
C25 H55 1.090631
C25 H53 1.090791
C26 H56 1.090055
C26 H57 1.085651
C26 H58 1.088850

Solvation input

CPCM Dielectric -0.03288331Eh

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 -1514.91157895 Eh
Nuclear Repulsion 2771.02955896 Eh
Electronic Energy -4285.94113791 Eh
One Electron Energy -7581.76919662 Eh
Two Electron Energy 3295.82805871 Eh
Potential Energy -3024.01247555 Eh
Kinetic Energy 1509.10089659 Eh
Virial Ratio 2.00385043
Dispersion correction -0.033845031 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.89498 16.97327 0.07829
y -5.53119 4.92489 -0.60631
z -22.30627 20.65087 -1.65541
μ [Debye] 4.48547

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91157895 Eh
Final Single Point Energy -1514.94542399
CPCM Dielectric -0.03288331 Eh
Nuclear Repulsion 2771.02955896 Eh
Dispersion correction -0.033845031 Eh

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