GENERAL INFO

Title: Carbosulfan_CONF264_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386273
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 1.654829
S1 N6 1.730018
O2 C10 1.343122
O2 C7 1.466167
O3 C14 1.376784
O3 C23 1.345250
O4 C23 1.211556
N5 C18 1.463784
N5 C17 1.461293
N6 C26 1.458198
N6 C23 1.354346
C7 C12 1.511712
C7 C11 1.517768
C7 C8 1.545749
C8 H27 1.090319
C8 C9 1.498165
C8 H28 1.093166
C9 C13 1.382260
C9 C10 1.385145
C10 C14 1.384288
C11 H29 1.090493
C11 H30 1.091658
C11 H31 1.091304
C12 H32 1.090238
C12 H33 1.090126
C12 H34 1.090891
C13 C15 1.393157
C13 H35 1.082399
C14 C16 1.386236
C15 C16 1.389741
C15 H36 1.081373
C16 H37 1.082551
C17 H38 1.093694
C17 H39 1.092086
C17 C19 1.525940
C18 C20 1.519809
C18 H41 1.094355
C18 H40 1.092564
C19 H43 1.092605
C19 C21 1.526305
C19 H42 1.094794
C20 H45 1.091373
C20 H44 1.094104
C20 C22 1.525918
C21 C24 1.522848
C21 H46 1.094290
C21 H47 1.092597
C22 H49 1.094886
C22 H48 1.092608
C22 C25 1.522219
C24 H51 1.091903
C24 H52 1.090695
C24 H50 1.090660
C25 H55 1.092043
C25 H53 1.091153
C25 H54 1.090847
C26 H58 1.085170
C26 H56 1.089379
C26 H57 1.089428

Solvation input

CPCM Dielectric -0.03316631Eh

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 -1514.91086920 Eh
Nuclear Repulsion 2842.91524025 Eh
Electronic Energy -4357.82610945 Eh
One Electron Energy -7724.81917794 Eh
Two Electron Energy 3366.99306849 Eh
Potential Energy -3024.00964088 Eh
Kinetic Energy 1509.09877168 Eh
Virial Ratio 2.00385137
Dispersion correction -0.035892785 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.10779 14.97567 -0.13211
y -14.86645 13.72542 -1.14103
z -28.48101 26.36000 -2.12102
μ [Debye] 6.13100

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.9108692 Eh
Final Single Point Energy -1514.94676198
CPCM Dielectric -0.03316631 Eh
Nuclear Repulsion 2842.91524025 Eh
Dispersion correction -0.035892785 Eh

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