GENERAL INFO

Title: Carbosulfan_CONF1069_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386359
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 1.653101
S1 N6 1.728538
O2 C10 1.343416
O2 C7 1.467400
O3 C23 1.346820
O3 C14 1.380101
O4 C23 1.211271
N5 C18 1.463801
N5 C17 1.460091
N6 C23 1.355693
N6 C26 1.456746
C7 C11 1.517142
C7 C12 1.512811
C7 C8 1.545934
C8 C9 1.495961
C8 H28 1.093492
C8 H27 1.090784
C9 C10 1.387891
C9 C13 1.380276
C10 C14 1.381556
C11 H29 1.091709
C11 H31 1.090461
C11 H30 1.090576
C12 H34 1.090670
C12 H32 1.090230
C12 H33 1.091061
C13 H35 1.082423
C13 C15 1.394032
C14 C16 1.388532
C15 H36 1.081371
C15 C16 1.387394
C16 H37 1.082991
C17 C19 1.525097
C17 H38 1.095020
C17 H39 1.091364
C18 H40 1.093807
C18 C20 1.518226
C18 H41 1.095697
C19 H42 1.093683
C19 H43 1.093436
C19 C21 1.522881
C20 H44 1.093880
C20 H45 1.093029
C20 C22 1.524417
C21 C24 1.520621
C21 H47 1.093619
C21 H46 1.094162
C22 H48 1.094023
C22 C25 1.520399
C22 H49 1.093881
C24 H50 1.091396
C24 H51 1.091609
C24 H52 1.090686
C25 H55 1.090625
C25 H53 1.091459
C25 H54 1.091553
C26 H58 1.088903
C26 H57 1.090610
C26 H56 1.086651

Solvation input

CPCM Dielectric -0.03434040Eh

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 -1514.91205931 Eh
Nuclear Repulsion 2721.79346367 Eh
Electronic Energy -4236.70552297 Eh
One Electron Energy -7482.78591273 Eh
Two Electron Energy 3246.08038976 Eh
Potential Energy -3024.01715308 Eh
Kinetic Energy 1509.10509377 Eh
Virial Ratio 2.00384795
Dispersion correction -0.032050701 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -29.85557 28.53237 -1.32319
y -0.78294 -0.29093 -1.07387
z -19.49408 19.25201 -0.24207
μ [Debye] 4.37502

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91205931 Eh
Final Single Point Energy -1514.94411001
CPCM Dielectric -0.0343404 Eh
Nuclear Repulsion 2721.79346367 Eh
Dispersion correction -0.032050701 Eh

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