GENERAL INFO

Title: Carbosulfan_CONF413_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386250
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 1.664872
S1 N6 1.724556
O2 C10 1.340226
O2 C7 1.466128
O3 C23 1.345576
O3 C14 1.379928
O4 C23 1.211118
N5 C18 1.464155
N5 C17 1.464369
N6 C26 1.458206
N6 C23 1.357129
C7 C8 1.549660
C7 C11 1.516312
C7 C12 1.514858
C8 C9 1.497011
C8 H28 1.092366
C8 H27 1.091512
C9 C13 1.382542
C9 C10 1.384592
C10 C14 1.384366
C11 H30 1.090926
C11 H31 1.090206
C11 H29 1.091325
C12 H33 1.091181
C12 H32 1.090201
C12 H34 1.091478
C13 H35 1.082515
C13 C15 1.392793
C14 C16 1.385835
C15 H36 1.081506
C15 C16 1.389998
C16 H37 1.082571
C17 H39 1.091275
C17 H38 1.096954
C17 C19 1.520550
C18 H40 1.093093
C18 C20 1.518507
C18 H41 1.097766
C19 C21 1.525171
C19 H43 1.094006
C19 H42 1.091606
C20 H45 1.094390
C20 C22 1.521909
C20 H44 1.092693
C21 H47 1.093933
C21 H46 1.092583
C21 C24 1.522321
C22 H49 1.092315
C22 C25 1.521331
C22 H48 1.094202
C24 H50 1.090667
C24 H51 1.091085
C24 H52 1.091961
C25 H55 1.090570
C25 H53 1.091636
C25 H54 1.091788
C26 H57 1.089181
C26 H56 1.090623
C26 H58 1.085555

Solvation input

CPCM Dielectric -0.03241112Eh

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 -1514.91188321 Eh
Nuclear Repulsion 2783.27070157 Eh
Electronic Energy -4298.18258478 Eh
One Electron Energy -7605.97507043 Eh
Two Electron Energy 3307.79248565 Eh
Potential Energy -3024.00998088 Eh
Kinetic Energy 1509.09809767 Eh
Virial Ratio 2.00385249
Dispersion correction -0.033388894 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.29741 18.72749 -0.56992
y -1.58076 0.27439 -1.30637
z -24.00960 22.68227 -1.32732
μ [Debye] 4.95043

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91188321 Eh
Final Single Point Energy -1514.9452721
CPCM Dielectric -0.03241112 Eh
Nuclear Repulsion 2783.27070157 Eh
Dispersion correction -0.033388894 Eh

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