GENERAL INFO

Title: Carbosulfan_CONF1310_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386343
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 1.652803
S1 N6 1.727380
O2 C7 1.464752
O2 C10 1.343044
O3 C14 1.376602
O3 C23 1.345260
O4 C23 1.211549
N5 C17 1.459878
N5 C18 1.461289
N6 C23 1.355265
N6 C26 1.457732
C7 C12 1.512892
C7 C11 1.518790
C7 C8 1.546513
C8 C9 1.498066
C8 H28 1.093550
C8 H27 1.090796
C9 C13 1.382444
C9 C10 1.385014
C10 C14 1.382404
C11 H31 1.091528
C11 H29 1.090935
C11 H30 1.089883
C12 H33 1.090822
C12 H34 1.090085
C12 H32 1.091032
C13 H35 1.082508
C13 C15 1.393467
C14 C16 1.386158
C15 C16 1.389823
C15 H36 1.081455
C16 H37 1.083083
C17 C19 1.524497
C17 H39 1.090481
C17 H38 1.095059
C18 C20 1.519410
C18 H40 1.093438
C18 H41 1.096649
C19 H42 1.092983
C19 H43 1.092903
C19 C21 1.526505
C20 H44 1.093493
C20 H45 1.091588
C20 C22 1.523730
C21 H46 1.092281
C21 C24 1.522930
C21 H47 1.094409
C22 H48 1.094197
C22 C25 1.520172
C22 H49 1.093921
C24 H52 1.090759
C24 H51 1.092049
C24 H50 1.090654
C25 H53 1.091720
C25 H54 1.091478
C25 H55 1.090365
C26 H58 1.090255
C26 H57 1.085351
C26 H56 1.089313

Solvation input

CPCM Dielectric -0.03393269Eh

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 -1514.91190599 Eh
Nuclear Repulsion 2723.16619324 Eh
Electronic Energy -4238.07809923 Eh
One Electron Energy -7485.83605345 Eh
Two Electron Energy 3247.75795422 Eh
Potential Energy -3024.02522791 Eh
Kinetic Energy 1509.11332193 Eh
Virial Ratio 2.00384238
Dispersion correction -0.031722227 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.34805 14.39200 0.04395
y 7.37015 -6.99913 0.37102
z -7.74293 7.33369 -0.40923
μ [Debye] 1.40848

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91190599 Eh
Final Single Point Energy -1514.94362821
CPCM Dielectric -0.03393269 Eh
Nuclear Repulsion 2723.16619324 Eh
Dispersion correction -0.031722227 Eh

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