GENERAL INFO

Title: Carbosulfan_CONF79_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386192
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 1.652856
S1 N6 1.735179
O2 C10 1.341614
O2 C7 1.466644
O3 C14 1.376143
O3 C23 1.347293
O4 C23 1.211688
N5 C18 1.463501
N5 C17 1.460334
N6 C23 1.352781
N6 C26 1.456690
C7 C8 1.548905
C7 C11 1.513521
C7 C12 1.516819
C8 H27 1.093058
C8 H28 1.091081
C8 C9 1.497318
C9 C13 1.382981
C9 C10 1.383756
C10 C14 1.384527
C11 H29 1.091308
C11 H31 1.090160
C11 H30 1.091378
C12 H34 1.091519
C12 H32 1.090264
C12 H33 1.090856
C13 C15 1.392868
C13 H35 1.082447
C14 C16 1.385345
C15 C16 1.390319
C15 H36 1.081424
C16 H37 1.082598
C17 H38 1.093672
C17 H39 1.092189
C17 C19 1.527694
C18 C20 1.519970
C18 H41 1.093033
C18 H40 1.094251
C19 C21 1.525836
C19 H42 1.094706
C19 H43 1.093167
C20 H44 1.093124
C20 H45 1.092166
C20 C22 1.527913
C21 H46 1.094525
C21 H47 1.092635
C21 C24 1.522763
C22 H48 1.094126
C22 C25 1.523107
C22 H49 1.092702
C24 H51 1.091923
C24 H52 1.090688
C24 H50 1.090684
C25 H55 1.092150
C25 H53 1.090858
C25 H54 1.091226
C26 H56 1.088266
C26 H57 1.089576
C26 H58 1.085922

Solvation input

CPCM Dielectric -0.03237154Eh

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 -1514.90900612 Eh
Nuclear Repulsion 2853.39636229 Eh
Electronic Energy -4368.30536841 Eh
One Electron Energy -7746.00938438 Eh
Two Electron Energy 3377.70401598 Eh
Potential Energy -3023.99491120 Eh
Kinetic Energy 1509.08590507 Eh
Virial Ratio 2.00385869
Dispersion correction -0.036380613 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.60354 13.38699 -0.21654
y -15.22491 14.04341 -1.18149
z -24.93240 22.85815 -2.07425
μ [Debye] 6.09254

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90900612 Eh
Final Single Point Energy -1514.94538674
CPCM Dielectric -0.03237154 Eh
Nuclear Repulsion 2853.39636229 Eh
Dispersion correction -0.036380613 Eh

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