GENERAL INFO

Title: Carbosulfan_CONF1668_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386316
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 N6 1.727835
S1 N5 1.653725
O2 C10 1.341342
O2 C7 1.469052
O3 C23 1.347543
O3 C14 1.381627
O4 C23 1.211626
N5 C18 1.463136
N5 C17 1.459859
N6 C23 1.355843
N6 C26 1.456951
C7 C11 1.515836
C7 C12 1.514440
C7 C8 1.548622
C8 C9 1.494845
C8 H28 1.092376
C8 H27 1.091650
C9 C10 1.386823
C9 C13 1.381297
C10 C14 1.383928
C11 H29 1.091265
C11 H31 1.090438
C11 H30 1.091222
C12 H32 1.090443
C12 H34 1.090946
C12 H33 1.090013
C13 H35 1.082531
C13 C15 1.392629
C14 C16 1.387246
C15 H36 1.081350
C15 C16 1.388359
C16 H37 1.082709
C17 H38 1.095053
C17 H39 1.091138
C17 C19 1.524354
C18 C20 1.518205
C18 H40 1.093921
C18 H41 1.095842
C19 C21 1.522052
C19 H43 1.093374
C19 H42 1.093773
C20 H45 1.092975
C20 H44 1.093798
C20 C22 1.524453
C21 H46 1.094146
C21 H47 1.093950
C21 C24 1.520530
C22 C25 1.520609
C22 H49 1.093878
C22 H48 1.093980
C24 H50 1.092002
C24 H51 1.091686
C24 H52 1.090695
C25 H54 1.091552
C25 H53 1.091447
C25 H55 1.090626
C26 H57 1.088845
C26 H58 1.086328
C26 H56 1.090568

Solvation input

CPCM Dielectric -0.03439054Eh

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 -1514.91238948 Eh
Nuclear Repulsion 2726.92311642 Eh
Electronic Energy -4241.83550590 Eh
One Electron Energy -7493.31901936 Eh
Two Electron Energy 3251.48351346 Eh
Potential Energy -3024.01566475 Eh
Kinetic Energy 1509.10327526 Eh
Virial Ratio 2.00384938
Dispersion correction -0.032227718 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -29.21804 27.93533 -1.28271
y -1.59067 0.63685 -0.95382
z -19.37194 19.16376 -0.20819
μ [Debye] 4.09731

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91238948 Eh
Final Single Point Energy -1514.9446172
CPCM Dielectric -0.03439054 Eh
Nuclear Repulsion 2726.92311642 Eh
Dispersion correction -0.032227718 Eh

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